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From: Meysam M. <mey...@gm...> - 2014-04-21 18:38:00
|
Hi Towhee users, I'm trying to do some NPT simulations for different water molecules to measure the chemical potential. Towhee works fine for SPC water molecules but when I'm trying TIP4P water molecules and using towhee_ff_TIP4P, after some steps, I get this error: GETCBANGLE: all choices have infinite energy for the angle B selection molecule type: 1 iufrom,iuprev,ntogrow: 1 2 2 I checked the maillist for this problem and found some other people have the same issues: http://sourceforge.net/p/towhee/discussion/298240/thread/2a3932a4/#e64e so if anybody knows the solution, please let us know. I used the following lines in the towhee_input file to describe TIP4P water: #water input_style 'basic connectivity map' nunit 4 nmaxcbmc 4 lpdbnames F forcefield 'TIP4P' charge_assignment 'manual' unit ntype qqatom 1 'O' -1.040000 vibration 3 2 3 4 improper torsion 0 unit ntype qqatom 2 'H' 0.520000 vibration 1 1 improper torsion 0 unit ntype qqatom 3 'H' 0.520000 vibration 1 1 improper torsion 0 unit ntype qqatom 4 'M' 0.000000 vibration 1 1 improper torsion 0 Thanks in advance, Meysam |
|
From: Salomon T. C. <stu...@gm...> - 2014-04-15 17:29:16
|
On Tue, Apr 15, 2014 at 4:30 AM, Mohan maruthi sena <mar...@gm...>wrote: > Hello experts, > I am trying to calculate chemical potential of water > in water+methane mixture. As a trail run, I calculated chemical potential > of water using box of water > molecules (no methane present). I have performed simulations using npt > ensemble. [ followed dubb_zeolite example] > I have a couple of doubts, > > 1) The output file contains the following lines as shown below: > u (Density) K 1 -4414.155 > u (NVT Insertion) K 1 1.029 > u (NpT Insertion) K 1 -0.537 > u (Den. + NVT Insert) K 1 -4413.126 > u (Den. + NpT Insert) K 1 -4414.692 > u (Gibbs Total) K 1 -4413.309 > > Here I should consider the u(npt+insertion) as result? I have read an > article in which chemical potential for water at 298k and 1 bar pressure is > given as -44.5 Kj/mol. But here the units are in Kelvin? > You need to get a stat mech book and review all the concepts. The details of each of the chemical potential quantities mentioned in the output is explained in Towhee's documentation so you should read that as well (search towhee chemical potential in google). > > 2) For calculating the chemical potential of water in water+methane > mixture, Do we need to consider two boxes? > You need to figure this things out on your own. Search the published literature for chem. pot. calculations. Nobody in the list is going to do this for you. > > Please suggest me way to calculate chemical potential of water in mixture. > > Thank you very much, > > With regards, > Mohan Maruthi > > > ------------------------------------------------------------------------------ > Learn Graph Databases - Download FREE O'Reilly Book > "Graph Databases" is the definitive new guide to graph databases and their > applications. Written by three acclaimed leaders in the field, > this first edition is now available. Download your free book today! > http://p.sf.net/sfu/NeoTech > _______________________________________________ > Towhee-users mailing list > Tow...@li... > https://lists.sourceforge.net/lists/listinfo/towhee-users > > -- Salomon Turgman Cohen Assistant Professor Chemical Engineering Kettering University (919) 341-9650 |
|
From: Mohan m. s. <mar...@gm...> - 2014-04-15 08:30:21
|
Hello experts,
I am trying to calculate chemical potential of water in
water+methane mixture. As a trail run, I calculated chemical potential of
water using box of water
molecules (no methane present). I have performed simulations using npt
ensemble. [ followed dubb_zeolite example]
I have a couple of doubts,
1) The output file contains the following lines as shown below:
u (Density) K 1 -4414.155
u (NVT Insertion) K 1 1.029
u (NpT Insertion) K 1 -0.537
u (Den. + NVT Insert) K 1 -4413.126
u (Den. + NpT Insert) K 1 -4414.692
u (Gibbs Total) K 1 -4413.309
Here I should consider the u(npt+insertion) as result? I have read an
article in which chemical potential for water at 298k and 1 bar pressure is
given as -44.5 Kj/mol. But here the units are in Kelvin?
2) For calculating the chemical potential of water in water+methane
mixture, Do we need to consider two boxes?
Please suggest me way to calculate chemical potential of water in mixture.
Thank you very much,
With regards,
Mohan Maruthi
|
|
From: Mohan M. <mar...@gm...> - 2014-04-14 15:47:46
|
Hello Sir,
Thanks for a quick reply. I corrected values for
initmol/nmolectyp , I have tried different ways but still i get the same
error. Can you just give some insight as why this error
occurs.
Thanks & regards,
Mohan
On Mon, Apr 14, 2014 at 3:21 PM, Raabe Gabriele
<g....@tu...>wrote:
> Dear Mohan,
>
> if you want to simulate a system of 215 water molecules, you have to set
> the entry
>
> nmolectyp
>> 215
>>
>
> and
>
>> initmol
>> 215
>>
>
>
> For a molecule consisting of 3 atoms, you have to set
>
> nunit
>> 3
>> nmaxcbmc
>> 3
>>
>
> This is all well explained in the Towhee documentation:
>
> http://towhee.sourceforge.net/input/towhee_input_v7_0_x.html
> http://towhee.sourceforge.net/inpstyle/inpstyle_2.html
>
>
> Thus, I would suggest: first of all, please study the towhee documentation
> and the given examples carefully!
>
> Regards
>
> Gabriele Raabe
>
>
> On Mon, 14 Apr 2014 14:53:38 +0530
> Mohan Maruthi <mar...@gm...> wrote:
>
>> Hi all,
>> I want to calculate chemical potential of pure water using
>> towhee under npt ensemble conditions. I have box of 25 angstroms size and
>> 215 water molecules in it.
>> When i run i get the following error,
>>
>> " Molecular mass for molecule type 1 is 3873.1820 g/mol
>> Molecule type 1 is not a true bonded graph molecule and has a nonzero
>> move probability of 0.6700000000 for the com translation move "
>>
>>
>> Here is my input file,
>> inputformat
>> 'Towhee'
>> ensemble
>> 'npt'
>> temperature
>> 298.0d0
>> pressure
>> 101.325d0
>> nmolty
>> 1
>> nmolectyp
>> 645
>> numboxes
>> 1
>> stepstyle
>> 'moves'
>> nstep
>> 10000
>> printfreq
>> 500
>> blocksize
>> 500
>> moviefreq
>> 500
>> backupfreq
>> 500
>> runoutput
>> 'full'
>> pdb_output_freq
>> 500
>> loutdft
>> .false.
>> loutlammps
>> .false.
>> pressurefreq
>> 50
>> trmaxdispfreq
>> 5
>> volmaxdispfreq
>> 5
>> chempotperstep
>> 10
>> potentialstyle
>> 'internal'
>> ffnumber
>> 1
>> ff_filename
>> /home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E
>> classical_potential
>> 'Lennard-Jones'
>> classical_mixrule
>> 'Lorentz-Berthelot'
>> lshift
>> .false.
>> ltailc
>> .true.
>> rmin
>> 1.00000000000000
>> rcut
>> 15.0000000000000
>> rcutin
>> 10.00000000000000
>> electrostatic_form
>> 'coulomb'
>> coulombstyle
>> 'ewald_fixed_kmax'
>> kalp
>> 5.6d0
>> kmax
>> 5
>> dielect
>> 1.0d0
>> linit
>> .true.
>> initboxtype
>> 'dimensions'
>> initstyle
>> 'full cbmc'
>> initlattice
>> 'simple cubic'
>> initmol
>> 645
>> inix iniy iniz
>> 10 10 10
>> hmatrix
>> 30.0d0 0.0d0 0.0d0
>> 0.0d0 30.0d0 0.0d0
>> 0.0d0 0.0d0 30.0d0
>> pmvol
>> 0.3d0
>> pmvlpr
>> 1.0d0
>> rmvol
>> 500.0d0
>> tavol
>> 0.5d0
>> pmtracm
>> 0.67d0
>> pmtcmt
>> 1.0d0
>> rmtrac
>> 10.0d0
>> tatrac
>> 0.5d0
>> pmrotate
>> 1.0d0
>> pmromt
>> 1.0d0
>> rmrot
>> 1.0d0
>> tarot
>> 0.5d0
>> cbmc_formulation
>> 'Martin and Frischknecht 2006'
>> cbmc_setting_style
>> 'widom ideal'
>> #Carbon Dioxide
>> input_style
>> 'basic connectivity map'
>> nunit
>> 645
>> nmaxcbmc
>> 645
>> lpdbnames
>> F
>> forcefield
>> 'SPC-E'
>> charge_assignment
>> 'none'
>>
>>
>> Please suggest me a way.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>
> Dr.-Ing. Gabriele Raabe
> TU Braunschweig
> Institut für Thermodynamik
> Hans-Sommer-Str. 5
> 38106 Braunschweig, Germany
> Tel.: +49 (531) 391 2628
> Fax: +49 (531) 391 7814
> http://www.ift-bs.de/
>
|
|
From: Raabe G. <g....@tu...> - 2014-04-14 10:51:43
|
Dear Mohan, if you want to simulate a system of 215 water molecules, you have to set the entry > nmolectyp > 215 and > initmol > 215 For a molecule consisting of 3 atoms, you have to set > nunit > 3 > nmaxcbmc > 3 This is all well explained in the Towhee documentation: http://towhee.sourceforge.net/input/towhee_input_v7_0_x.html http://towhee.sourceforge.net/inpstyle/inpstyle_2.html Thus, I would suggest: first of all, please study the towhee documentation and the given examples carefully! Regards Gabriele Raabe On Mon, 14 Apr 2014 14:53:38 +0530 Mohan Maruthi <mar...@gm...> wrote: > Hi all, > I want to calculate chemical potential of pure water using > towhee under npt ensemble conditions. I have box of 25 angstroms >size and > 215 water molecules in it. > When i run i get the following error, > > " Molecular mass for molecule type 1 is 3873.1820 g/mol > Molecule type 1 is not a true bonded graph molecule and has a >nonzero > move probability of 0.6700000000 for the com translation move " > > > Here is my input file, > inputformat > 'Towhee' > ensemble > 'npt' > temperature > 298.0d0 > pressure > 101.325d0 > nmolty > 1 > nmolectyp > 645 > numboxes > 1 > stepstyle > 'moves' > nstep > 10000 > printfreq > 500 > blocksize > 500 > moviefreq > 500 > backupfreq > 500 > runoutput > 'full' > pdb_output_freq > 500 > loutdft > .false. > loutlammps > .false. > pressurefreq > 50 > trmaxdispfreq > 5 > volmaxdispfreq > 5 > chempotperstep > 10 > potentialstyle > 'internal' > ffnumber > 1 > ff_filename > /home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E > classical_potential > 'Lennard-Jones' > classical_mixrule > 'Lorentz-Berthelot' > lshift > .false. > ltailc > .true. > rmin > 1.00000000000000 > rcut > 15.0000000000000 > rcutin > 10.00000000000000 > electrostatic_form > 'coulomb' > coulombstyle > 'ewald_fixed_kmax' > kalp > 5.6d0 > kmax > 5 > dielect > 1.0d0 > linit > .true. > initboxtype > 'dimensions' > initstyle > 'full cbmc' > initlattice > 'simple cubic' > initmol > 645 > inix iniy iniz > 10 10 10 > hmatrix > 30.0d0 0.0d0 0.0d0 > 0.0d0 30.0d0 0.0d0 > 0.0d0 0.0d0 30.0d0 > pmvol > 0.3d0 > pmvlpr > 1.0d0 > rmvol > 500.0d0 > tavol > 0.5d0 > pmtracm > 0.67d0 > pmtcmt > 1.0d0 > rmtrac > 10.0d0 > tatrac > 0.5d0 > pmrotate > 1.0d0 > pmromt > 1.0d0 > rmrot > 1.0d0 > tarot > 0.5d0 > cbmc_formulation > 'Martin and Frischknecht 2006' > cbmc_setting_style > 'widom ideal' > #Carbon Dioxide > input_style > 'basic connectivity map' > nunit > 645 > nmaxcbmc > 645 > lpdbnames >F > forcefield > 'SPC-E' > charge_assignment > 'none' > > > Please suggest me a way. > > > Thanks & regards, > Mohan Dr.-Ing. Gabriele Raabe TU Braunschweig Institut für Thermodynamik Hans-Sommer-Str. 5 38106 Braunschweig, Germany Tel.: +49 (531) 391 2628 Fax: +49 (531) 391 7814 http://www.ift-bs.de/ |
|
From: Mohan M. <mar...@gm...> - 2014-04-14 09:23:45
|
Hi all,
I want to calculate chemical potential of pure water using
towhee under npt ensemble conditions. I have box of 25 angstroms size and
215 water molecules in it.
When i run i get the following error,
" Molecular mass for molecule type 1 is 3873.1820 g/mol
Molecule type 1 is not a true bonded graph molecule and has a nonzero
move probability of 0.6700000000 for the com translation move "
Here is my input file,
inputformat
'Towhee'
ensemble
'npt'
temperature
298.0d0
pressure
101.325d0
nmolty
1
nmolectyp
645
numboxes
1
stepstyle
'moves'
nstep
10000
printfreq
500
blocksize
500
moviefreq
500
backupfreq
500
runoutput
'full'
pdb_output_freq
500
loutdft
.false.
loutlammps
.false.
pressurefreq
50
trmaxdispfreq
5
volmaxdispfreq
5
chempotperstep
10
potentialstyle
'internal'
ffnumber
1
ff_filename
/home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E
classical_potential
'Lennard-Jones'
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin
1.00000000000000
rcut
15.0000000000000
rcutin
10.00000000000000
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.6d0
kmax
5
dielect
1.0d0
linit
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
645
inix iniy iniz
10 10 10
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
pmvol
0.3d0
pmvlpr
1.0d0
rmvol
500.0d0
tavol
0.5d0
pmtracm
0.67d0
pmtcmt
1.0d0
rmtrac
10.0d0
tatrac
0.5d0
pmrotate
1.0d0
pmromt
1.0d0
rmrot
1.0d0
tarot
0.5d0
cbmc_formulation
'Martin and Frischknecht 2006'
cbmc_setting_style
'widom ideal'
#Carbon Dioxide
input_style
'basic connectivity map'
nunit
645
nmaxcbmc
645
lpdbnames
F
forcefield
'SPC-E'
charge_assignment
'none'
Please suggest me a way.
Thanks & regards,
Mohan
|
|
From: Mohan m. s. <mar...@gm...> - 2014-04-10 16:47:32
|
Thank you very much sir for a reply,
Sir, I have one more doubt. Actually in
examples/ Gibbs_Ensemble/Dubb_Zeolite, It is given that we can find
adsorption energy without using Energy biasing. My question is that how can
we find adsorption energy from the output?
Thanks & regards,
Mohan
On Thu, Apr 10, 2014 at 6:27 PM, André Farias de Moura
<afd...@gm...>wrote:
> Mohan,
>
> Much like I stated in a previous email, this error message is also
> self-explaining: towhee looked for an array of real numbers and it didn't
> find an array of the correct length/type. The piece of input you have sent
> is useless here since it is not related to the error message, you should
> have sent the lines from nmolty through chempot (towhee stops parsing the
> input file once an error is found).
>
> best
>
> Andre
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
>
>
> ------------------------------------------------------------------------------
> Put Bad Developers to Shame
> Dominate Development with Jenkins Continuous Integration
> Continuously Automate Build, Test & Deployment
> Start a new project now. Try Jenkins in the cloud.
> http://p.sf.net/sfu/13600_Cloudbees
> _______________________________________________
> Towhee-users mailing list
> Tow...@li...
> https://lists.sourceforge.net/lists/listinfo/towhee-users
>
>
|
|
From: André F. de M. <afd...@gm...> - 2014-04-10 12:57:08
|
Mohan, Much like I stated in a previous email, this error message is also self-explaining: towhee looked for an array of real numbers and it didn't find an array of the correct length/type. The piece of input you have sent is useless here since it is not related to the error message, you should have sent the lines from nmolty through chempot (towhee stops parsing the input file once an error is found). best Andre -- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090 |
|
From: Mohan M. <mar...@gm...> - 2014-04-10 08:58:49
|
Hi all,
Sorry for troubling all you. I am a novice user and unable
to understand the input file. I have three molecules kaolinite+ methane +
sodium. So i mentioned nmoltyp as 3
the i got error for nmolectyp, then i give nmolectyp 1 2 50 50 for all
three molecules, then I got the error "Error reading float array for label
chempot".
My input file is as follows , I am not mentioning the input lines for
kaolinite. I am writing these lines below kaolinite input lines in input
file,
#Methane
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1 'CH4'
vibration
0
improper torsion
0
#sodium
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1 'Na'
vibration
0
improper torsion
0
why it is not considering 3 molecules? How to give nmolectyp if more than
2 molecules are present?
Thanks & regards,
Mohan
|
|
From: Mohan M. <mar...@gm...> - 2014-04-10 08:18:10
|
Hello Sir,
Thanks for a reply. I thought kaolinite contains Al, Si,O
atoms nmoletyp=3 but kaolinite + methane are just two molecules. Sorry for
my confusion. Thanks a lot for clearing my confusion.
Thanks & regards
Mohan
On Thu, Apr 10, 2014 at 7:22 AM, Michael Greenfield
<gre...@eg...>wrote:
> nmolectyp = number of molecule types, not number of molecules
>
> The number of molecules of each type is entered elsewhere. It is
> important to read the documentation carefully and repeatedly.
>
>
> On Thu, 10 Apr 2014, Mohan Maruthi wrote:
>
> Hello experts,
>> Thanks for a quick reply. Can you just elaborate on nmolectyp.
>> What would the possible value for nmolectyp [ define nmolectyp]. I
>> thought
>> it is the number of molecules that we are adding to system [ methane to
>> kaolinite] , here we give nmolectyp as 1, 50, would be number of molecules
>> we are adding to system.
>>
>> I think this is foolish doubt but could not understand nmolectyp, can you
>> please explain me nmolectyp?
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 11:15 PM, Michael Greenfield
>> <gre...@eg...>wrote:
>>
>> Also note that you are asking about 3 _atom_ types, each of which is part
>>> of the same molecule. The entry you are asking about is the number of
>>> _molecule_ types.
>>>
>>> Example: a system of methane, ethane, and propane could have 3 molecule
>>> types, and each molecule has atoms of C and H.
>>>
>>> (The number of atom types could be 2 or more, depending on the force
>>> field. Towhee should be able to figure that out automatically.)
>>>
>>> read the towhee_input documentation web page in detail. Follow it line
>>> by
>>> line.
>>>
>>> -------------------------------------------
>>> Michael L. Greenfield
>>> Associate Professor of Chemical Engineering
>>> Victor J. Baxt Chair of Polymer Engineering
>>> University of Rhode Island
>>> Kingston, RI 02881
>>>
>>> Tel: (401)874-9289
>>> Fax: (401)874-4689
>>>
>>> Email: gre...@eg...
>>>
>>>
>>> On Wed, 9 Apr 2014, Mohan Maruthi wrote:
>>>
>>> Hi all,
>>>
>>>> I have a kaolinte system which contains 3 types of atoms, Al,
>>>> Si
>>>> and O. I give the following towhee input,
>>>>
>>>> inputformat
>>>> 'Towhee'
>>>> random_number_generator
>>>> 'RANLUX'
>>>> random_luxlevel
>>>> 3
>>>> random_seed
>>>> 1302552
>>>> random_allow_restart
>>>> T
>>>> ensemble
>>>> 'uvt'
>>>> temperature
>>>> 298.15d0
>>>> nmolty
>>>> 2
>>>> nmolectyp
>>>> 2 10
>>>>
>>>> When i give nmolty as 3, it gives me the following error "Error reading
>>>> integer array for label nmolectyp", Can you please help me solve this.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
>>>> <afd...@gm...>wrote:
>>>>
>>>> Hi Mohan,
>>>>
>>>>>
>>>>> the error is related to just a few lines in the input, no need to
>>>>> attach
>>>>> the coords (and files may zipped if needed).
>>>>>
>>>>> and you have sent the input which didn't produce any errors according
>>>>> to
>>>>> your original message.
>>>>>
>>>>> Please answer again within the list and add only the relevant
>>>>> information
>>>>> this time.
>>>>>
>>>>> best
>>>>>
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <
>>>>> mar...@gm...>
>>>>> wrote:
>>>>>
>>>>> Thanks for quick reply,
>>>>>
>>>>>> Please find the attached input file.
>>>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>>>> mailing to you.
>>>>>>
>>>>>>
>>>>>> Thanks & regards,
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>>>> afd...@gm...> wrote:
>>>>>>
>>>>>> Hi Mohan,
>>>>>>
>>>>>>> it's hard to answer without the input lines for these two options,
>>>>>>> but
>>>>>>> apparently you should have declared a list of three integer for
>>>>>>> nmolectyp
>>>>>>> (your description suggests you declared only two).
>>>>>>> best,
>>>>>>> Andre
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <
>>>>>>> mar...@gm...
>>>>>>>
>>>>>>>> wrote:
>>>>>>>>
>>>>>>>
>>>>>>> Hi all,
>>>>>>>
>>>>>>>> I want to perform energy bias MC simulations using
>>>>>>>> towhee
>>>>>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>>>> Si(silicon) and oxygen.
>>>>>>>> In towhee_input file , I mentioned
>>>>>>>>
>>>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>>>> array for label nmolectyp, but when i give nmolty as 2 it works
>>>>>>>> fine. Can
>>>>>>>> you please tell me where I am making mistake.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> Thanks
>>>>>>>> Mohan
>>>>>>>>
>>>>>>>>
>>>>>>>> ------------------------------------------------------------
>>>>>>>> ------------------
>>>>>>>> Put Bad Developers to Shame
>>>>>>>> Dominate Development with Jenkins Continuous Integration
>>>>>>>> Continuously Automate Build, Test & Deployment
>>>>>>>> Start a new project now. Try Jenkins in the cloud.
>>>>>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>>>>>> _______________________________________________
>>>>>>>> Towhee-users mailing list
>>>>>>>> Tow...@li...
>>>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>> --
>>>>>>> _____________
>>>>>>>
>>>>>>> Prof. Dr. André Farias de Moura
>>>>>>> Department of Chemistry
>>>>>>> Federal University of São Carlos
>>>>>>> São Carlos - Brazil
>>>>>>> phone: +55-16-3351-8090
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>
>>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>>
>>>>>
|
|
From: Mohan M. <mar...@gm...> - 2014-04-10 01:30:56
|
Yes sir ,
I identified this and rectified it also. I realized slowly.
Thanks for reply sir.
Thanks & regards,
Mohan
On Thu, Apr 10, 2014 at 4:32 AM, André Farias de Moura
<afd...@gm...>wrote:
> Mohan,
>
> the error is self-explaining and it is documented in the online manual:
> you have made a mistake with atom numbering, there are two input entries
> with unit set to 155.
>
> best
>
> Andre
>
>
>
>
>
>
|
|
From: Mohan M. <mar...@gm...> - 2014-04-10 01:29:35
|
Hello experts,
Thanks for a quick reply. Can you just elaborate on nmolectyp.
What would the possible value for nmolectyp [ define nmolectyp]. I thought
it is the number of molecules that we are adding to system [ methane to
kaolinite] , here we give nmolectyp as 1, 50, would be number of molecules
we are adding to system.
I think this is foolish doubt but could not understand nmolectyp, can you
please explain me nmolectyp?
Thanks & regards,
Mohan
On Wed, Apr 9, 2014 at 11:15 PM, Michael Greenfield
<gre...@eg...>wrote:
> Also note that you are asking about 3 _atom_ types, each of which is part
> of the same molecule. The entry you are asking about is the number of
> _molecule_ types.
>
> Example: a system of methane, ethane, and propane could have 3 molecule
> types, and each molecule has atoms of C and H.
>
> (The number of atom types could be 2 or more, depending on the force
> field. Towhee should be able to figure that out automatically.)
>
> read the towhee_input documentation web page in detail. Follow it line by
> line.
>
> -------------------------------------------
> Michael L. Greenfield
> Associate Professor of Chemical Engineering
> Victor J. Baxt Chair of Polymer Engineering
> University of Rhode Island
> Kingston, RI 02881
>
> Tel: (401)874-9289
> Fax: (401)874-4689
>
> Email: gre...@eg...
>
>
> On Wed, 9 Apr 2014, Mohan Maruthi wrote:
>
> Hi all,
>> I have a kaolinte system which contains 3 types of atoms, Al, Si
>> and O. I give the following towhee input,
>>
>> inputformat
>> 'Towhee'
>> random_number_generator
>> 'RANLUX'
>> random_luxlevel
>> 3
>> random_seed
>> 1302552
>> random_allow_restart
>> T
>> ensemble
>> 'uvt'
>> temperature
>> 298.15d0
>> nmolty
>> 2
>> nmolectyp
>> 2 10
>>
>> When i give nmolty as 3, it gives me the following error "Error reading
>> integer array for label nmolectyp", Can you please help me solve this.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
>> <afd...@gm...>wrote:
>>
>> Hi Mohan,
>>>
>>> the error is related to just a few lines in the input, no need to attach
>>> the coords (and files may zipped if needed).
>>>
>>> and you have sent the input which didn't produce any errors according to
>>> your original message.
>>>
>>> Please answer again within the list and add only the relevant information
>>> this time.
>>>
>>> best
>>>
>>> Andre
>>>
>>>
>>>
>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <mar...@gm...>
>>> wrote:
>>>
>>> Thanks for quick reply,
>>>> Please find the attached input file.
>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>> mailing to you.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>> afd...@gm...> wrote:
>>>>
>>>> Hi Mohan,
>>>>> it's hard to answer without the input lines for these two options, but
>>>>> apparently you should have declared a list of three integer for
>>>>> nmolectyp
>>>>> (your description suggests you declared only two).
>>>>> best,
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...
>>>>> >wrote:
>>>>>
>>>>> Hi all,
>>>>>> I want to perform energy bias MC simulations using
>>>>>> towhee
>>>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>> Si(silicon) and oxygen.
>>>>>> In towhee_input file , I mentioned
>>>>>>
>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>> array for label nmolectyp, but when i give nmolty as 2 it works
>>>>>> fine. Can
>>>>>> you please tell me where I am making mistake.
>>>>>>
>>>>>>
>>>>>>
>>>>>> Thanks
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------
>>>>>> ------------------
>>>>>> Put Bad Developers to Shame
>>>>>> Dominate Development with Jenkins Continuous Integration
>>>>>> Continuously Automate Build, Test & Deployment
>>>>>> Start a new project now. Try Jenkins in the cloud.
>>>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>>>> _______________________________________________
>>>>>> Towhee-users mailing list
>>>>>> Tow...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>
>>>>>>
>>>>>>
>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>>
>>>>
>>>>
>>>
>>> --
>>> _____________
>>>
>>> Prof. Dr. André Farias de Moura
>>> Department of Chemistry
>>> Federal University of São Carlos
>>> São Carlos - Brazil
>>> phone: +55-16-3351-8090
>>>
>>>
|
|
From: André F. de M. <afd...@gm...> - 2014-04-09 23:02:08
|
Mohan, the error is self-explaining and it is documented in the online manual: you have made a mistake with atom numbering, there are two input entries with unit set to 155. best Andre |
|
From: Richard R. <rre...@se...> - 2014-04-09 19:11:47
|
Hi Mohan, At first glance, it looks like you have two Silicon atoms with index 155. Depending on your structure, you may need to delete this atom (if it is a duplicate) or correct your indices. Take Care, -Rick Remsing On Apr 9, 2014, at 5:17 AM, Mohan Maruthi <mar...@gm...> wrote: > Hi all, > I have a pdb file which contains the structure of kaolinite clay, There are theree types of atoms , 1) Al (aluminium) > 2) Si (Silicon) > 3) O (oxygen) > > When i run simulation using command towhee towhee_input> out.log , I got the following error > > > "" iunit and itemp do not match in towhee_input > imolty,iunit,itemp 1 156 155 "" > > > My input file is as follows, > > > ********************* > inputformat > 'Towhee' > random_number_generator > 'RANLUX' > random_luxlevel > 3 > random_seed > 1302552 > random_allow_restart > T > ensemble > 'uvt' > temperature > 298.15d0 > nmolty > 2 > nmolectyp > 3 500 > chempot > 0 -500.0d0 > numboxes > 1 > stepstyle > 'moves' > nstep > 1000 > printfreq > 100 > blocksize > 200 > moviefreq > 10 > backupfreq > 100000 > runoutput > 'blocks' > pdb_output_freq > 1000000 > trmaxdispfreq > 1 > volmaxdispfreq > 10000000 > potentialstyle > 'internal' > ffnumber > 1 > ff_filename > /home/maruthi/softwares/towhee-7.0.6/ForceFields/towhee_ff_Dubb2004 > classical_potential > 'Lennard-Jones' > classical_mixrule > 'Explicit' > lshift > .false. > ltailc > .true. > rmin > 1.0d0 > rcut > 9.5d0 > rcutin > 9.5d0 > electrostatic_form > 'none' > linit > T > initboxtype > 'dimensions' > initstyle > 'coords' 'full cbmc' > initlattice > 'none' 'center' > initmol > 1 0 > inix iniy iniz > 1 1 1 > hmatrix > 20.0511d0 0.0d0 0.0d0 > 0.0d0 19.87570d0 0.0d0 > 0.0d0 0.0d0 26.73640d0 > pmuvtcbswap > 1.0d0 > pmuvtcbmt > 0.0d0 1.0d0 > pm1boxcbswap > 0.0d0 > pm1cbswmt > 0.0d0 1.0d0 > pmavb1 > 0.0d0 > pmavb1in > 0.5d0 > pmavb1mt > 0.2d0 1.0d0 > pmavb1ct > 0.33d0 1.0d0 > 0.33d0 1.0d0 > avb1rad > 5.0d0 > pmavb2 > 0.0d0 > pmavb2in > 0.5d0 > pmavb2mt > 0.2d0 1.0d0 > pmavb2ct > 0.33d0 1.0d0 > 0.33d0 1.0d0 > avb2rad > 5.0d0 > pmavb3 > 0.0d0 > pmavb3mt > 0.2d0 1.0d0 > pmavb3ct > 0.33d0 1.0d0 > 0.33d0 1.0d0 > avb3rad > 5.0d0 > pmcb > 0.35d0 > pmcbmt > 0.0d0 1.0d0 > pmall > 0.0d0 0.5d0 > pmback > 0.0d0 > pmbkmt > 0.0d0 1.0d0 > pmpivot > 0.0d0 > pmpivmt > 0.0d0 1.0d0 > pmconrot > 0.0d0 > pmcrmt > 0.0d0 1.0d0 > pmcrback > 0.0d0 > pmcrbmt > 0.0d0 1.0d0 > pmplane > 0.0d0 > pmplanebox > 1.0d0 > planewidth > 3.0d0 > pmrow > 0.0d0 > pmrowbox > 1.0d0 > rowwidth > 3.0d0 > pmtraat > 0.00d0 > pmtamt > 0.0d0 1.0d0 > rmtraa > 0.5d0 > tatraa > 0.5d0 > pmtracm > 0.00d0 > pmtcmt > 0.0d0 1.0d0 > rmtrac > 0.5d0 > tatrac > 0.5d0 > pmrotate > 1.0d0 > pmromt > 0.0d0 1.0d0 > rmrot > 0.05d0 > tarot > 0.5d0 > cbmc_formulation > 'Martin and Siepmann 1999 + Martin and Thompson 2004' > cbmc_setting_style > 'explicit' > cbmc_nb_one_generation > 'uniform' 'energy bias' > mapmolty > 2 > lcreatemap > T > cubex cubey cubez > 10 10 10 > nch_nb_one > 1 1 > nch_nb > 1 1 > cbmc_dihedral_generation > 'ideal' > nch_tor > 1 360 > nch_tor_connect > 1 360 > cbmc_bend_generation > 'ideal' > nch_bend_a > 1 1000 > nch_bend_b > 1 1000 > cbmc_bond_generation > 'r^2 with bounds' > vibrang > 0.85 1.15 > nch_vib > 1 1 > two_bond_fixed_endpoint_bias_style > 'none' > three_bond_fixed_endpoint_bias_style > 'none' > #silicalite > input_style > 'basic connectivity map' > nunit > 648 > nmaxcbmc > 648 > lpdbnames > F > forcefield > 'Dubb2004' > charge_assignment > 'none > unit ntype > 1 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 2 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 3 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 4 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 5 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 6 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 7 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 8 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 9 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 10 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 11 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 12 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 13 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 14 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 15 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 16 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 17 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 18 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 19 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 20 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 21 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 22 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 23 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 24 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 25 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 26 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 27 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 28 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 29 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 30 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 31 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 32 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 33 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 34 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 35 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 36 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 37 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 38 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 39 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 40 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 41 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 42 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 43 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 44 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 45 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 46 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 47 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 48 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 49 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 50 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 51 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 52 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 53 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 54 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 55 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 56 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 57 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 58 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 59 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 60 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 61 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 62 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 63 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 64 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 65 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 66 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 67 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 68 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 69 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 70 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 71 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 72 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 73 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 74 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 75 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 76 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 77 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 78 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 79 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 80 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 81 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 82 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 83 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 84 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 85 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 86 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 87 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 88 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 89 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 90 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 91 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 92 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 93 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 94 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 95 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 96 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 97 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 98 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 99 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 100 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 101 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 102 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 103 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 104 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 105 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 106 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 107 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 108 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 109 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 110 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 111 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 112 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 113 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 114 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 115 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 116 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 117 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 118 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 119 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 120 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 121 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 122 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 123 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 124 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 125 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 126 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 127 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 128 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 129 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 130 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 131 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 132 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 133 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 134 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 135 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 136 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 137 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 138 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 139 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 140 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 141 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 142 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 143 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 144 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 145 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 146 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 147 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 148 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 149 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 150 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 151 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 152 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 153 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 154 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 155 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 155 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 156 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 157 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 158 'O ' > vibration > 00 > improper torsion > 0 > unit ntype > 159 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 160 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 161 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 162 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 163 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 164 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 165 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 166 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 167 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 168 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 169 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 170 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 171 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 172 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 173 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 174 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 175 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 176 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 177 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 178 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 179 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 180 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 10 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 181 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 182 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 183 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 184 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 185 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 186 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 187 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 188 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 189 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 190 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 191 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 192 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 193 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 194 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 195 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 196 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 197 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 198 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 199 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 200 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 201 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 202 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 203 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 204 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 205 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 206 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 207 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 208 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 209 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 210 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 211 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 212 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 213 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 214 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 215 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 216 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 217 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 218 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 218 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 219 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 220 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 221 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 222 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 223 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 224 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 225 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 226 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 227 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 228 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 229 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 230 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 231 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 232 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 233 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 234 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 235 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 236 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 237 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 238 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 239 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 240 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 241 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 242 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 243 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 244 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 245 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 246 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 247 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 248 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 249 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 250 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 251 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 252 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 253 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 254 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 255 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 256 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 257 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 258 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 259 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 260 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 261 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 262 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 263 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 264 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 265 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 266 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 267 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 268 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 269 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 270 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 271 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 272 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 273 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 274 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 275 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 276 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 277 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 278 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 279 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 280 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 281 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 282 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 283 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 284 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 285 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 286 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 287 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 288 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 289 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 290 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 291 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 292 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 293 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 294 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 295 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 296 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 297 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 298 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 299 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 300 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 301 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 302 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 303 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 304 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 305 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 306 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 307 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 308 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 309 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 310 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 311 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 312 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 313 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 314 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 315 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 316 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 317 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 318 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 319 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 320 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 321 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 322 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 323 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 324 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 325 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 326 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 327 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 328 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 329 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 330 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 331 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 332 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 333 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 334 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 335 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 336 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 337 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 338 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 339 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 340 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 341 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 342 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 343 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 344 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 345 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 346 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 347 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 348 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 349 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 350 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 351 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 352 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 353 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 354 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 355 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 356 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 357 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 358 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 359 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 360 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 361 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 362 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 363 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 364 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 365 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 366 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 367 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 368 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 369 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 370 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 371 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 372 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 373 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 374 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 375 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 376 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 377 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 378 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 379 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 380 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 381 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 381 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 382 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 383 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 384 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 385 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 386 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 387 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 388 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 389 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 390 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 390 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 391 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 392 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 393 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 394 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 395 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 396 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 397 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 398 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 399 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 400 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 401 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 402 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 403 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 404 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 405 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 406 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 407 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 408 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 409 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 410 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 411 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 412 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 413 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 414 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 415 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 416 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 417 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 418 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 419 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 420 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 421 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 422 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 423 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 424 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 425 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 426 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 427 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 428 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 429 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 430 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 431 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 432 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 433 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 434 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 435 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 436 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 437 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 438 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 439 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 440 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 441 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 442 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 443 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 444 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 445 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 446 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 447 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 448 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 449 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 450 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 451 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 452 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 453 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 454 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 455 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 456 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 457 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 458 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 459 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 460 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 461 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 462 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 463 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 464 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 465 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 466 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 467 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 468 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 469 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 470 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 471 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 472 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 473 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 474 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 475 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 476 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 477 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 478 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 479 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 480 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 481 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 482 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 483 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 484 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 485 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 486 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 487 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 488 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 489 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 490 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 491 'O ' > vibration > 0 > improper torsion > 0 > 492 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 493 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 494 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 495 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 496 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 497 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 498 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 499 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 500 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 501 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 502 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 503 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 504 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 505 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 506 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 507 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 508 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 509 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 510 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 511 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 512 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 513 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 514 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 515 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 516 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 517 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 518 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 519 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 520 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 521 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 522 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 523 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 524 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 525 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 526 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 527 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 528 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 529 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 530 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 531 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 532 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 533 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 534 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 535 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 536 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 537 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 538 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 539 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 540 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 541 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 542 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 543 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 544 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 545 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 546 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 547 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 548 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 549 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 550 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 551 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 552 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 553 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 554 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 555 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 556 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 557 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 558 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 559 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 560 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 561 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 562 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 563 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 564 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 565 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 566 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 567 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 568 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 569 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 570 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 571 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 572 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 573 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 574 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 575 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 576 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 577 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 578 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 579 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 580 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 581 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 582 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 583 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 584 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 585 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 586 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 587 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 588 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 589 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 590 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 591 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 592 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 593 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 594 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 595 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 596 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 597 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 598 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 599 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 600 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 601 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 602 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 603 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 603 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 604 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 605 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 606 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 607 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 608 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 609 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 610 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 611 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 612 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 613 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 614 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 615 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 616 'Al ' > vibration > 0 > improper torsion > 0 > unit ntype > 617 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 618 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 619 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 620 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 621 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 622 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 623 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 624 'Si ' > vibration > 0 > improper torsion > 0 > unit ntype > 625 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 626 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 627 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 628 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 629 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 630 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 631 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 632 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 633 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 634 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 635 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 636 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 637 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 638 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 639 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 640 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 641 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 642 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 643 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 644 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 645 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 646 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 647 'O ' > vibration > 0 > improper torsion > 0 > unit ntype > 648 'O ' > vibration > 0 > improper torsion > 0 > #Methane > input_style > 'basic connectivity map' > nunit > 1 > nmaxcbmc > 1 > lpdbnames > F > forcefield > 'Dubb2004' > charge_assignment > 'none > unit ntype > 1 'CH4' > vibration > 0 > improper torsion > 0 > > ****************************** > > > Can you plese help me to understand the error. > > > Thanks & regards, > Mohan > ------------------------------------------------------------------------------ > Put Bad Developers to Shame > Dominate Development with Jenkins Continuous Integration > Continuously Automate Build, Test & Deployment > Start a new project now. Try Jenkins in the cloud. > http://p.sf.net/sfu/13600_Cloudbees_______________________________________________ > Towhee-users mailing list > Tow...@li... > https://lists.sourceforge.net/lists/listinfo/towhee-users |
|
From: naresh n. <nar...@gm...> - 2014-04-09 17:28:08
|
Hi Mohan,
I also agree with André comments. You should have 3 values
for nmolectyp if you give 3 as nmolty.
Naresh
On Wed, Apr 9, 2014 at 6:53 PM, André Farias de Moura
<afd...@gm...>wrote:
> Hi Mohan,
>
> if you change nmolty to 3, you have to change nmolectyp accordingly
> (towhee tried to read a third value and found only two).
>
> best,
>
> Andre
>
>
>
> On Wed, Apr 9, 2014 at 1:23 PM, Mohan Maruthi <mar...@gm...>wrote:
>
>> Hi all,
>> I have a kaolinte system which contains 3 types of atoms, Al,
>> Si and O. I give the following towhee input,
>>
>> inputformat
>> 'Towhee'
>> random_number_generator
>> 'RANLUX'
>> random_luxlevel
>> 3
>> random_seed
>> 1302552
>> random_allow_restart
>> T
>> ensemble
>> 'uvt'
>> temperature
>> 298.15d0
>> nmolty
>> 2
>> nmolectyp
>> 2 10
>>
>> When i give nmolty as 3, it gives me the following error "Error reading
>> integer array for label nmolectyp", Can you please help me solve this.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura <
>> afd...@gm...> wrote:
>>
>>> Hi Mohan,
>>>
>>> the error is related to just a few lines in the input, no need to attach
>>> the coords (and files may zipped if needed).
>>>
>>> and you have sent the input which didn't produce any errors according to
>>> your original message.
>>>
>>> Please answer again within the list and add only the relevant
>>> information this time.
>>>
>>> best
>>>
>>> Andre
>>>
>>>
>>>
>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <mar...@gm...>wrote:
>>>
>>>> Thanks for quick reply,
>>>> Please find the attached input file.
>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>> mailing to you.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>> afd...@gm...> wrote:
>>>>
>>>>> Hi Mohan,
>>>>> it's hard to answer without the input lines for these two options, but
>>>>> apparently you should have declared a list of three integer for nmolectyp
>>>>> (your description suggests you declared only two).
>>>>> best,
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...
>>>>> > wrote:
>>>>>
>>>>>> Hi all,
>>>>>> I want to perform energy bias MC simulations using
>>>>>> towhee on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>> Si(silicon) and oxygen.
>>>>>> In towhee_input file , I mentioned
>>>>>>
>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>> array for label nmolectyp, but when i give nmolty as 2 it works fine. Can
>>>>>> you please tell me where I am making mistake.
>>>>>>
>>>>>>
>>>>>>
>>>>>> Thanks
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------
>>>>>> Put Bad Developers to Shame
>>>>>> Dominate Development with Jenkins Continuous Integration
>>>>>> Continuously Automate Build, Test & Deployment
>>>>>> Start a new project now. Try Jenkins in the cloud.
>>>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>>>> _______________________________________________
>>>>>> Towhee-users mailing list
>>>>>> Tow...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>
>>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>
>>>>
>>>
>>>
>>> --
>>> _____________
>>>
>>> Prof. Dr. André Farias de Moura
>>> Department of Chemistry
>>> Federal University of São Carlos
>>> São Carlos - Brazil
>>> phone: +55-16-3351-8090
>>>
>>
>>
>
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
>
>
> ------------------------------------------------------------------------------
> Put Bad Developers to Shame
> Dominate Development with Jenkins Continuous Integration
> Continuously Automate Build, Test & Deployment
> Start a new project now. Try Jenkins in the cloud.
> http://p.sf.net/sfu/13600_Cloudbees
> _______________________________________________
> Towhee-users mailing list
> Tow...@li...
> https://lists.sourceforge.net/lists/listinfo/towhee-users
>
>
--
Regards
L.Narasimhan.
|
|
From: André F. de M. <afd...@gm...> - 2014-04-09 16:53:23
|
Hi Mohan, if you change nmolty to 3, you have to change nmolectyp accordingly (towhee tried to read a third value and found only two). best, Andre On Wed, Apr 9, 2014 at 1:23 PM, Mohan Maruthi <mar...@gm...>wrote: > Hi all, > I have a kaolinte system which contains 3 types of atoms, Al, Si > and O. I give the following towhee input, > > inputformat > 'Towhee' > random_number_generator > 'RANLUX' > random_luxlevel > 3 > random_seed > 1302552 > random_allow_restart > T > ensemble > 'uvt' > temperature > 298.15d0 > nmolty > 2 > nmolectyp > 2 10 > > When i give nmolty as 3, it gives me the following error "Error reading > integer array for label nmolectyp", Can you please help me solve this. > > > Thanks & regards, > Mohan > > > On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura <afd...@gm... > > wrote: > >> Hi Mohan, >> >> the error is related to just a few lines in the input, no need to attach >> the coords (and files may zipped if needed). >> >> and you have sent the input which didn't produce any errors according to >> your original message. >> >> Please answer again within the list and add only the relevant information >> this time. >> >> best >> >> Andre >> >> >> >> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <mar...@gm...>wrote: >> >>> Thanks for quick reply, >>> Please find the attached input file. >>> As I cannot upload input file to towhee mailing list , I am directly >>> mailing to you. >>> >>> >>> Thanks & regards, >>> Mohan >>> >>> >>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura < >>> afd...@gm...> wrote: >>> >>>> Hi Mohan, >>>> it's hard to answer without the input lines for these two options, but >>>> apparently you should have declared a list of three integer for nmolectyp >>>> (your description suggests you declared only two). >>>> best, >>>> Andre >>>> >>>> >>>> >>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...>wrote: >>>> >>>>> Hi all, >>>>> I want to perform energy bias MC simulations using >>>>> towhee on kaolinite. Kaolinite contains three types of atoms Al(Aluminium), >>>>> Si(silicon) and oxygen. >>>>> In towhee_input file , I mentioned >>>>> >>>>> nmolty =3, which gives me the following error. Error reading integer >>>>> array for label nmolectyp, but when i give nmolty as 2 it works fine. Can >>>>> you please tell me where I am making mistake. >>>>> >>>>> >>>>> >>>>> Thanks >>>>> Mohan >>>>> >>>>> >>>>> ------------------------------------------------------------------------------ >>>>> Put Bad Developers to Shame >>>>> Dominate Development with Jenkins Continuous Integration >>>>> Continuously Automate Build, Test & Deployment >>>>> Start a new project now. Try Jenkins in the cloud. >>>>> http://p.sf.net/sfu/13600_Cloudbees >>>>> _______________________________________________ >>>>> Towhee-users mailing list >>>>> Tow...@li... >>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users >>>>> >>>>> >>>> >>>> >>>> -- >>>> _____________ >>>> >>>> Prof. Dr. André Farias de Moura >>>> Department of Chemistry >>>> Federal University of São Carlos >>>> São Carlos - Brazil >>>> phone: +55-16-3351-8090 >>>> >>> >>> >> >> >> -- >> _____________ >> >> Prof. Dr. André Farias de Moura >> Department of Chemistry >> Federal University of São Carlos >> São Carlos - Brazil >> phone: +55-16-3351-8090 >> > > -- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090 |
|
From: Mohan M. <mar...@gm...> - 2014-04-09 16:23:34
|
Hi all,
I have a kaolinte system which contains 3 types of atoms, Al, Si
and O. I give the following towhee input,
inputformat
'Towhee'
random_number_generator
'RANLUX'
random_luxlevel
3
random_seed
1302552
random_allow_restart
T
ensemble
'uvt'
temperature
298.15d0
nmolty
2
nmolectyp
2 10
When i give nmolty as 3, it gives me the following error "Error reading
integer array for label nmolectyp", Can you please help me solve this.
Thanks & regards,
Mohan
On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
<afd...@gm...>wrote:
> Hi Mohan,
>
> the error is related to just a few lines in the input, no need to attach
> the coords (and files may zipped if needed).
>
> and you have sent the input which didn't produce any errors according to
> your original message.
>
> Please answer again within the list and add only the relevant information
> this time.
>
> best
>
> Andre
>
>
>
> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <mar...@gm...>wrote:
>
>> Thanks for quick reply,
>> Please find the attached input file.
>> As I cannot upload input file to towhee mailing list , I am directly
>> mailing to you.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>> afd...@gm...> wrote:
>>
>>> Hi Mohan,
>>> it's hard to answer without the input lines for these two options, but
>>> apparently you should have declared a list of three integer for nmolectyp
>>> (your description suggests you declared only two).
>>> best,
>>> Andre
>>>
>>>
>>>
>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...>wrote:
>>>
>>>> Hi all,
>>>> I want to perform energy bias MC simulations using towhee
>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>> Si(silicon) and oxygen.
>>>> In towhee_input file , I mentioned
>>>>
>>>> nmolty =3, which gives me the following error. Error reading integer
>>>> array for label nmolectyp, but when i give nmolty as 2 it works fine. Can
>>>> you please tell me where I am making mistake.
>>>>
>>>>
>>>>
>>>> Thanks
>>>> Mohan
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Put Bad Developers to Shame
>>>> Dominate Development with Jenkins Continuous Integration
>>>> Continuously Automate Build, Test & Deployment
>>>> Start a new project now. Try Jenkins in the cloud.
>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>> _______________________________________________
>>>> Towhee-users mailing list
>>>> Tow...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>
>>>>
>>>
>>>
>>> --
>>> _____________
>>>
>>> Prof. Dr. André Farias de Moura
>>> Department of Chemistry
>>> Federal University of São Carlos
>>> São Carlos - Brazil
>>> phone: +55-16-3351-8090
>>>
>>
>>
>
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
>
|
|
From: André F. de M. <afd...@gm...> - 2014-04-09 13:22:07
|
Hi Mohan, it's hard to answer without the input lines for these two options, but apparently you should have declared a list of three integer for nmolectyp (your description suggests you declared only two). best, Andre On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...>wrote: > Hi all, > I want to perform energy bias MC simulations using towhee on > kaolinite. Kaolinite contains three types of atoms Al(Aluminium), > Si(silicon) and oxygen. > In towhee_input file , I mentioned > > nmolty =3, which gives me the following error. Error reading integer array > for label nmolectyp, but when i give nmolty as 2 it works fine. Can you > please tell me where I am making mistake. > > > > Thanks > Mohan > > > ------------------------------------------------------------------------------ > Put Bad Developers to Shame > Dominate Development with Jenkins Continuous Integration > Continuously Automate Build, Test & Deployment > Start a new project now. Try Jenkins in the cloud. > http://p.sf.net/sfu/13600_Cloudbees > _______________________________________________ > Towhee-users mailing list > Tow...@li... > https://lists.sourceforge.net/lists/listinfo/towhee-users > > -- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090 |
|
From: Mohan M. <mar...@gm...> - 2014-04-09 12:43:29
|
Hi all,
I want to perform energy bias MC simulations using towhee on
kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
Si(silicon) and oxygen.
In towhee_input file , I mentioned
nmolty =3, which gives me the following error. Error reading integer array
for label nmolectyp, but when i give nmolty as 2 it works fine. Can you
please tell me where I am making mistake.
Thanks
Mohan
|
|
From: Mohan M. <mar...@gm...> - 2014-04-09 09:18:01
|
Hi all,
I have a pdb file which contains the structure of kaolinite
clay, There are theree types of atoms , 1) Al (aluminium)
2) Si (Silicon)
3) O (oxygen)
When i run simulation using command towhee towhee_input> out.log , I got
the following error
"" iunit and itemp do not match in towhee_input
imolty,iunit,itemp 1 156 155 ""
My input file is as follows,
*********************
inputformat
'Towhee'
random_number_generator
'RANLUX'
random_luxlevel
3
random_seed
1302552
random_allow_restart
T
ensemble
'uvt'
temperature
298.15d0
nmolty
2
nmolectyp
3 500
chempot
0 -500.0d0
numboxes
1
stepstyle
'moves'
nstep
1000
printfreq
100
blocksize
200
moviefreq
10
backupfreq
100000
runoutput
'blocks'
pdb_output_freq
1000000
trmaxdispfreq
1
volmaxdispfreq
10000000
potentialstyle
'internal'
ffnumber
1
ff_filename
/home/maruthi/softwares/towhee-7.0.6/ForceFields/towhee_ff_Dubb2004
classical_potential
'Lennard-Jones'
classical_mixrule
'Explicit'
lshift
.false.
ltailc
.true.
rmin
1.0d0
rcut
9.5d0
rcutin
9.5d0
electrostatic_form
'none'
linit
T
initboxtype
'dimensions'
initstyle
'coords' 'full cbmc'
initlattice
'none' 'center'
initmol
1 0
inix iniy iniz
1 1 1
hmatrix
20.0511d0 0.0d0 0.0d0
0.0d0 19.87570d0 0.0d0
0.0d0 0.0d0 26.73640d0
pmuvtcbswap
1.0d0
pmuvtcbmt
0.0d0 1.0d0
pm1boxcbswap
0.0d0
pm1cbswmt
0.0d0 1.0d0
pmavb1
0.0d0
pmavb1in
0.5d0
pmavb1mt
0.2d0 1.0d0
pmavb1ct
0.33d0 1.0d0
0.33d0 1.0d0
avb1rad
5.0d0
pmavb2
0.0d0
pmavb2in
0.5d0
pmavb2mt
0.2d0 1.0d0
pmavb2ct
0.33d0 1.0d0
0.33d0 1.0d0
avb2rad
5.0d0
pmavb3
0.0d0
pmavb3mt
0.2d0 1.0d0
pmavb3ct
0.33d0 1.0d0
0.33d0 1.0d0
avb3rad
5.0d0
pmcb
0.35d0
pmcbmt
0.0d0 1.0d0
pmall
0.0d0 0.5d0
pmback
0.0d0
pmbkmt
0.0d0 1.0d0
pmpivot
0.0d0
pmpivmt
0.0d0 1.0d0
pmconrot
0.0d0
pmcrmt
0.0d0 1.0d0
pmcrback
0.0d0
pmcrbmt
0.0d0 1.0d0
pmplane
0.0d0
pmplanebox
1.0d0
planewidth
3.0d0
pmrow
0.0d0
pmrowbox
1.0d0
rowwidth
3.0d0
pmtraat
0.00d0
pmtamt
0.0d0 1.0d0
rmtraa
0.5d0
tatraa
0.5d0
pmtracm
0.00d0
pmtcmt
0.0d0 1.0d0
rmtrac
0.5d0
tatrac
0.5d0
pmrotate
1.0d0
pmromt
0.0d0 1.0d0
rmrot
0.05d0
tarot
0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform' 'energy bias'
mapmolty
2
lcreatemap
T
cubex cubey cubez
10 10 10
nch_nb_one
1 1
nch_nb
1 1
cbmc_dihedral_generation
'ideal'
nch_tor
1 360
nch_tor_connect
1 360
cbmc_bend_generation
'ideal'
nch_bend_a
1 1000
nch_bend_b
1 1000
cbmc_bond_generation
'r^2 with bounds'
vibrang
0.85 1.15
nch_vib
1 1
two_bond_fixed_endpoint_bias_style
'none'
three_bond_fixed_endpoint_bias_style
'none'
#silicalite
input_style
'basic connectivity map'
nunit
648
nmaxcbmc
648
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1 'Al '
vibration
0
improper torsion
0
unit ntype
2 'Al '
vibration
0
improper torsion
0
unit ntype
3 'Al '
vibration
0
improper torsion
0
unit ntype
4 'Al '
vibration
0
improper torsion
0
unit ntype
5 'Si '
vibration
0
improper torsion
0
unit ntype
6 'Si '
vibration
0
improper torsion
0
unit ntype
7 'Si '
vibration
0
improper torsion
0
unit ntype
8 'Si '
vibration
0
improper torsion
0
unit ntype
9 'Si '
vibration
0
improper torsion
0
unit ntype
10 'Si '
vibration
0
improper torsion
0
unit ntype
11 'Si '
vibration
0
improper torsion
0
unit ntype
12 'Si '
vibration
0
improper torsion
0
unit ntype
13 'O '
vibration
0
improper torsion
0
unit ntype
14 'O '
vibration
0
improper torsion
0
unit ntype
15 'O '
vibration
0
improper torsion
0
unit ntype
16 'O '
vibration
0
improper torsion
0
unit ntype
17 'O '
vibration
0
improper torsion
0
unit ntype
18 'O '
vibration
0
improper torsion
0
unit ntype
19 'O '
vibration
0
improper torsion
0
unit ntype
20 'O '
vibration
0
improper torsion
0
unit ntype
21 'O '
vibration
0
improper torsion
0
unit ntype
22 'O '
vibration
0
improper torsion
0
unit ntype
23 'O '
vibration
0
improper torsion
0
unit ntype
24 'O '
vibration
0
improper torsion
0
unit ntype
25 'O '
vibration
0
improper torsion
0
unit ntype
26 'O '
vibration
0
improper torsion
0
unit ntype
27 'O '
vibration
0
improper torsion
0
unit ntype
28 'O '
vibration
0
improper torsion
0
unit ntype
29 'O '
vibration
0
improper torsion
0
unit ntype
30 'O '
vibration
0
improper torsion
0
unit ntype
31 'O '
vibration
0
improper torsion
0
unit ntype
32 'O '
vibration
0
improper torsion
0
unit ntype
33 'O '
vibration
0
improper torsion
0
unit ntype
34 'O '
vibration
0
improper torsion
0
unit ntype
35 'O '
vibration
0
improper torsion
0
unit ntype
36 'O '
vibration
0
improper torsion
0
unit ntype
37 'Al '
vibration
0
improper torsion
0
unit ntype
38 'Al '
vibration
0
improper torsion
0
unit ntype
39 'Al '
vibration
0
improper torsion
0
unit ntype
40 'Al '
vibration
0
improper torsion
0
unit ntype
41 'Si '
vibration
0
improper torsion
0
unit ntype
42 'Si '
vibration
0
improper torsion
0
unit ntype
43 'Si '
vibration
0
improper torsion
0
unit ntype
44 'Si '
vibration
0
improper torsion
0
unit ntype
45 'Si '
vibration
0
improper torsion
0
unit ntype
46 'Si '
vibration
0
improper torsion
0
unit ntype
47 'Si '
vibration
0
improper torsion
0
unit ntype
48 'Si '
vibration
0
improper torsion
0
unit ntype
49 'O '
vibration
0
improper torsion
0
unit ntype
50 'O '
vibration
0
improper torsion
0
unit ntype
51 'O '
vibration
0
improper torsion
0
unit ntype
52 'O '
vibration
0
improper torsion
0
unit ntype
53 'O '
vibration
0
improper torsion
0
unit ntype
54 'O '
vibration
0
improper torsion
0
unit ntype
55 'O '
vibration
0
improper torsion
0
unit ntype
56 'O '
vibration
0
improper torsion
0
unit ntype
57 'O '
vibration
0
improper torsion
0
unit ntype
58 'O '
vibration
0
improper torsion
0
unit ntype
59 'O '
vibration
0
improper torsion
0
unit ntype
60 'O '
vibration
0
improper torsion
0
unit ntype
61 'O '
vibration
0
improper torsion
0
unit ntype
62 'O '
vibration
0
improper torsion
0
unit ntype
63 'O '
vibration
0
improper torsion
0
unit ntype
64 'O '
vibration
0
improper torsion
0
unit ntype
65 'O '
vibration
0
improper torsion
0
unit ntype
66 'O '
vibration
0
improper torsion
0
unit ntype
67 'O '
vibration
0
improper torsion
0
unit ntype
68 'O '
vibration
0
improper torsion
0
unit ntype
69 'O '
vibration
0
improper torsion
0
unit ntype
70 'O '
vibration
0
improper torsion
0
unit ntype
71 'O '
vibration
0
improper torsion
0
unit ntype
72 'O '
vibration
0
improper torsion
0
unit ntype
73 'Al '
vibration
0
improper torsion
0
unit ntype
74 'Al '
vibration
0
improper torsion
0
unit ntype
75 'Al '
vibration
0
improper torsion
0
unit ntype
76 'Al '
vibration
0
improper torsion
0
unit ntype
77 'Si '
vibration
0
improper torsion
0
unit ntype
78 'Si '
vibration
0
improper torsion
0
unit ntype
79 'Si '
vibration
0
improper torsion
0
unit ntype
80 'Si '
vibration
0
improper torsion
0
unit ntype
81 'Si '
vibration
0
improper torsion
0
unit ntype
82 'Si '
vibration
0
improper torsion
0
unit ntype
83 'Si '
vibration
0
improper torsion
0
unit ntype
84 'Si '
vibration
0
improper torsion
0
unit ntype
85 'O '
vibration
0
improper torsion
0
unit ntype
86 'O '
vibration
0
improper torsion
0
unit ntype
87 'O '
vibration
0
improper torsion
0
unit ntype
88 'O '
vibration
0
improper torsion
0
unit ntype
89 'O '
vibration
0
improper torsion
0
unit ntype
90 'O '
vibration
0
improper torsion
0
unit ntype
91 'O '
vibration
0
improper torsion
0
unit ntype
92 'O '
vibration
0
improper torsion
0
unit ntype
93 'O '
vibration
0
improper torsion
0
unit ntype
94 'O '
vibration
0
improper torsion
0
unit ntype
95 'O '
vibration
0
improper torsion
0
unit ntype
96 'O '
vibration
0
improper torsion
0
unit ntype
97 'O '
vibration
0
improper torsion
0
unit ntype
98 'O '
vibration
0
improper torsion
0
unit ntype
99 'O '
vibration
0
improper torsion
0
unit ntype
100 'O '
vibration
0
improper torsion
0
unit ntype
101 'O '
vibration
0
improper torsion
0
unit ntype
102 'O '
vibration
0
improper torsion
0
unit ntype
103 'O '
vibration
0
improper torsion
0
unit ntype
104 'O '
vibration
0
improper torsion
0
unit ntype
105 'O '
vibration
0
improper torsion
0
unit ntype
106 'O '
vibration
0
improper torsion
0
unit ntype
107 'O '
vibration
0
improper torsion
0
unit ntype
108 'O '
vibration
0
improper torsion
0
unit ntype
109 'Al '
vibration
0
improper torsion
0
unit ntype
110 'Al '
vibration
0
improper torsion
0
unit ntype
111 'Al '
vibration
0
improper torsion
0
unit ntype
112 'Al '
vibration
0
improper torsion
0
unit ntype
113 'Si '
vibration
0
improper torsion
0
unit ntype
114 'Si '
vibration
0
improper torsion
0
unit ntype
115 'Si '
vibration
0
improper torsion
0
unit ntype
116 'Si '
vibration
0
improper torsion
0
unit ntype
117 'Si '
vibration
0
improper torsion
0
unit ntype
118 'Si '
vibration
0
improper torsion
0
unit ntype
119 'Si '
vibration
0
improper torsion
0
unit ntype
120 'Si '
vibration
0
improper torsion
0
unit ntype
121 'O '
vibration
0
improper torsion
0
unit ntype
122 'O '
vibration
0
improper torsion
0
unit ntype
123 'O '
vibration
0
improper torsion
0
unit ntype
124 'O '
vibration
0
improper torsion
0
unit ntype
125 'O '
vibration
0
improper torsion
0
unit ntype
126 'O '
vibration
0
improper torsion
0
unit ntype
127 'O '
vibration
0
improper torsion
0
unit ntype
128 'O '
vibration
0
improper torsion
0
unit ntype
129 'O '
vibration
0
improper torsion
0
unit ntype
130 'O '
vibration
0
improper torsion
0
unit ntype
131 'O '
vibration
0
improper torsion
0
unit ntype
132 'O '
vibration
0
improper torsion
0
unit ntype
133 'O '
vibration
0
improper torsion
0
unit ntype
134 'O '
vibration
0
improper torsion
0
unit ntype
135 'O '
vibration
0
improper torsion
0
unit ntype
136 'O '
vibration
0
improper torsion
0
unit ntype
137 'O '
vibration
0
improper torsion
0
unit ntype
138 'O '
vibration
0
improper torsion
0
unit ntype
139 'O '
vibration
0
improper torsion
0
unit ntype
140 'O '
vibration
0
improper torsion
0
unit ntype
141 'O '
vibration
0
improper torsion
0
unit ntype
142 'O '
vibration
0
improper torsion
0
unit ntype
143 'O '
vibration
0
improper torsion
0
unit ntype
144 'O '
vibration
0
improper torsion
0
unit ntype
145 'Al '
vibration
0
improper torsion
0
unit ntype
146 'Al '
vibration
0
improper torsion
0
unit ntype
147 'Al '
vibration
0
improper torsion
0
unit ntype
148 'Al '
vibration
0
improper torsion
0
unit ntype
149 'Si '
vibration
0
improper torsion
0
unit ntype
150 'Si '
vibration
0
improper torsion
0
unit ntype
151 'Si '
vibration
0
improper torsion
0
unit ntype
152 'Si '
vibration
0
improper torsion
0
unit ntype
153 'Si '
vibration
0
improper torsion
0
unit ntype
154 'Si '
vibration
0
improper torsion
0
unit ntype
155 'Si '
vibration
0
improper torsion
0
unit ntype
155 'Si '
vibration
0
improper torsion
0
unit ntype
156 'Si '
vibration
0
improper torsion
0
unit ntype
157 'O '
vibration
0
improper torsion
0
unit ntype
158 'O '
vibration
00
improper torsion
0
unit ntype
159 'O '
vibration
0
improper torsion
0
unit ntype
160 'O '
vibration
0
improper torsion
0
unit ntype
161 'O '
vibration
0
improper torsion
0
unit ntype
162 'O '
vibration
0
improper torsion
0
unit ntype
163 'O '
vibration
0
improper torsion
0
unit ntype
164 'O '
vibration
0
improper torsion
0
unit ntype
165 'O '
vibration
0
improper torsion
0
unit ntype
166 'O '
vibration
0
improper torsion
0
unit ntype
167 'O '
vibration
0
improper torsion
0
unit ntype
168 'O '
vibration
0
improper torsion
0
unit ntype
169 'O '
vibration
0
improper torsion
0
unit ntype
170 'O '
vibration
0
improper torsion
0
unit ntype
171 'O '
vibration
0
improper torsion
0
unit ntype
172 'O '
vibration
0
improper torsion
0
unit ntype
173 'O '
vibration
0
improper torsion
0
unit ntype
174 'O '
vibration
0
improper torsion
0
unit ntype
175 'O '
vibration
0
improper torsion
0
unit ntype
176 'O '
vibration
0
improper torsion
0
unit ntype
177 'O '
vibration
0
improper torsion
0
unit ntype
178 'O '
vibration
0
improper torsion
0
unit ntype
179 'O '
vibration
0
improper torsion
0
unit ntype
180 'O '
vibration
0
improper torsion
0
unit ntype
10 'Si '
vibration
0
improper torsion
0
unit ntype
181 'Al '
vibration
0
improper torsion
0
unit ntype
182 'Al '
vibration
0
improper torsion
0
unit ntype
183 'Al '
vibration
0
improper torsion
0
unit ntype
184 'Al '
vibration
0
improper torsion
0
unit ntype
185 'Si '
vibration
0
improper torsion
0
unit ntype
186 'Si '
vibration
0
improper torsion
0
unit ntype
187 'Si '
vibration
0
improper torsion
0
unit ntype
188 'Si '
vibration
0
improper torsion
0
unit ntype
189 'Si '
vibration
0
improper torsion
0
unit ntype
190 'Si '
vibration
0
improper torsion
0
unit ntype
191 'Si '
vibration
0
improper torsion
0
unit ntype
192 'Si '
vibration
0
improper torsion
0
unit ntype
193 'O '
vibration
0
improper torsion
0
unit ntype
194 'O '
vibration
0
improper torsion
0
unit ntype
195 'O '
vibration
0
improper torsion
0
unit ntype
196 'O '
vibration
0
improper torsion
0
unit ntype
197 'O '
vibration
0
improper torsion
0
unit ntype
198 'O '
vibration
0
improper torsion
0
unit ntype
199 'O '
vibration
0
improper torsion
0
unit ntype
200 'O '
vibration
0
improper torsion
0
unit ntype
201 'O '
vibration
0
improper torsion
0
unit ntype
202 'O '
vibration
0
improper torsion
0
unit ntype
203 'O '
vibration
0
improper torsion
0
unit ntype
204 'O '
vibration
0
improper torsion
0
unit ntype
205 'O '
vibration
0
improper torsion
0
unit ntype
206 'O '
vibration
0
improper torsion
0
unit ntype
207 'O '
vibration
0
improper torsion
0
unit ntype
208 'O '
vibration
0
improper torsion
0
unit ntype
209 'O '
vibration
0
improper torsion
0
unit ntype
210 'O '
vibration
0
improper torsion
0
unit ntype
211 'O '
vibration
0
improper torsion
0
unit ntype
212 'O '
vibration
0
improper torsion
0
unit ntype
213 'O '
vibration
0
improper torsion
0
unit ntype
214 'O '
vibration
0
improper torsion
0
unit ntype
215 'O '
vibration
0
improper torsion
0
unit ntype
216 'O '
vibration
0
improper torsion
0
unit ntype
217 'Al '
vibration
0
improper torsion
0
unit ntype
218 'Al '
vibration
0
improper torsion
0
unit ntype
218 'Al '
vibration
0
improper torsion
0
unit ntype
219 'Al '
vibration
0
improper torsion
0
unit ntype
220 'Al '
vibration
0
improper torsion
0
unit ntype
221 'Si '
vibration
0
improper torsion
0
unit ntype
222 'Si '
vibration
0
improper torsion
0
unit ntype
223 'Si '
vibration
0
improper torsion
0
unit ntype
224 'Si '
vibration
0
improper torsion
0
unit ntype
225 'Si '
vibration
0
improper torsion
0
unit ntype
226 'Si '
vibration
0
improper torsion
0
unit ntype
227 'Si '
vibration
0
improper torsion
0
unit ntype
228 'Si '
vibration
0
improper torsion
0
unit ntype
229 'O '
vibration
0
improper torsion
0
unit ntype
230 'O '
vibration
0
improper torsion
0
unit ntype
231 'O '
vibration
0
improper torsion
0
unit ntype
232 'O '
vibration
0
improper torsion
0
unit ntype
233 'O '
vibration
0
improper torsion
0
unit ntype
234 'O '
vibration
0
improper torsion
0
unit ntype
235 'O '
vibration
0
improper torsion
0
unit ntype
236 'O '
vibration
0
improper torsion
0
unit ntype
237 'O '
vibration
0
improper torsion
0
unit ntype
238 'O '
vibration
0
improper torsion
0
unit ntype
239 'O '
vibration
0
improper torsion
0
unit ntype
240 'O '
vibration
0
improper torsion
0
unit ntype
241 'O '
vibration
0
improper torsion
0
unit ntype
242 'O '
vibration
0
improper torsion
0
unit ntype
243 'O '
vibration
0
improper torsion
0
unit ntype
244 'O '
vibration
0
improper torsion
0
unit ntype
245 'O '
vibration
0
improper torsion
0
unit ntype
246 'O '
vibration
0
improper torsion
0
unit ntype
247 'O '
vibration
0
improper torsion
0
unit ntype
248 'O '
vibration
0
improper torsion
0
unit ntype
249 'O '
vibration
0
improper torsion
0
unit ntype
250 'O '
vibration
0
improper torsion
0
unit ntype
251 'O '
vibration
0
improper torsion
0
unit ntype
252 'O '
vibration
0
improper torsion
0
unit ntype
253 'Al '
vibration
0
improper torsion
0
unit ntype
254 'Al '
vibration
0
improper torsion
0
unit ntype
255 'Al '
vibration
0
improper torsion
0
unit ntype
256 'Al '
vibration
0
improper torsion
0
unit ntype
257 'Si '
vibration
0
improper torsion
0
unit ntype
258 'Si '
vibration
0
improper torsion
0
unit ntype
259 'Si '
vibration
0
improper torsion
0
unit ntype
260 'Si '
vibration
0
improper torsion
0
unit ntype
261 'Si '
vibration
0
improper torsion
0
unit ntype
262 'Si '
vibration
0
improper torsion
0
unit ntype
263 'Si '
vibration
0
improper torsion
0
unit ntype
264 'Si '
vibration
0
improper torsion
0
unit ntype
265 'O '
vibration
0
improper torsion
0
unit ntype
266 'O '
vibration
0
improper torsion
0
unit ntype
267 'O '
vibration
0
improper torsion
0
unit ntype
268 'O '
vibration
0
improper torsion
0
unit ntype
269 'O '
vibration
0
improper torsion
0
unit ntype
270 'O '
vibration
0
improper torsion
0
unit ntype
271 'O '
vibration
0
improper torsion
0
unit ntype
272 'O '
vibration
0
improper torsion
0
unit ntype
273 'O '
vibration
0
improper torsion
0
unit ntype
274 'O '
vibration
0
improper torsion
0
unit ntype
275 'O '
vibration
0
improper torsion
0
unit ntype
276 'O '
vibration
0
improper torsion
0
unit ntype
277 'O '
vibration
0
improper torsion
0
unit ntype
278 'O '
vibration
0
improper torsion
0
unit ntype
279 'O '
vibration
0
improper torsion
0
unit ntype
280 'O '
vibration
0
improper torsion
0
unit ntype
281 'O '
vibration
0
improper torsion
0
unit ntype
282 'O '
vibration
0
improper torsion
0
unit ntype
283 'O '
vibration
0
improper torsion
0
unit ntype
284 'O '
vibration
0
improper torsion
0
unit ntype
285 'O '
vibration
0
improper torsion
0
unit ntype
286 'O '
vibration
0
improper torsion
0
unit ntype
287 'O '
vibration
0
improper torsion
0
unit ntype
288 'O '
vibration
0
improper torsion
0
unit ntype
289 'Al '
vibration
0
improper torsion
0
unit ntype
290 'Al '
vibration
0
improper torsion
0
unit ntype
291 'Al '
vibration
0
improper torsion
0
unit ntype
292 'Al '
vibration
0
improper torsion
0
unit ntype
293 'Si '
vibration
0
improper torsion
0
unit ntype
294 'Si '
vibration
0
improper torsion
0
unit ntype
295 'Si '
vibration
0
improper torsion
0
unit ntype
296 'Si '
vibration
0
improper torsion
0
unit ntype
297 'Si '
vibration
0
improper torsion
0
unit ntype
298 'Si '
vibration
0
improper torsion
0
unit ntype
299 'Si '
vibration
0
improper torsion
0
unit ntype
300 'Si '
vibration
0
improper torsion
0
unit ntype
301 'O '
vibration
0
improper torsion
0
unit ntype
302 'O '
vibration
0
improper torsion
0
unit ntype
303 'O '
vibration
0
improper torsion
0
unit ntype
304 'O '
vibration
0
improper torsion
0
unit ntype
305 'O '
vibration
0
improper torsion
0
unit ntype
306 'O '
vibration
0
improper torsion
0
unit ntype
307 'O '
vibration
0
improper torsion
0
unit ntype
308 'O '
vibration
0
improper torsion
0
unit ntype
309 'O '
vibration
0
improper torsion
0
unit ntype
310 'O '
vibration
0
improper torsion
0
unit ntype
311 'O '
vibration
0
improper torsion
0
unit ntype
312 'O '
vibration
0
improper torsion
0
unit ntype
313 'O '
vibration
0
improper torsion
0
unit ntype
314 'O '
vibration
0
improper torsion
0
unit ntype
315 'O '
vibration
0
improper torsion
0
unit ntype
316 'O '
vibration
0
improper torsion
0
unit ntype
317 'O '
vibration
0
improper torsion
0
unit ntype
318 'O '
vibration
0
improper torsion
0
unit ntype
319 'O '
vibration
0
improper torsion
0
unit ntype
320 'O '
vibration
0
improper torsion
0
unit ntype
321 'O '
vibration
0
improper torsion
0
unit ntype
322 'O '
vibration
0
improper torsion
0
unit ntype
323 'O '
vibration
0
improper torsion
0
unit ntype
324 'O '
vibration
0
improper torsion
0
unit ntype
325 'Al '
vibration
0
improper torsion
0
unit ntype
326 'Al '
vibration
0
improper torsion
0
unit ntype
327 'Al '
vibration
0
improper torsion
0
unit ntype
328 'Al '
vibration
0
improper torsion
0
unit ntype
329 'Si '
vibration
0
improper torsion
0
unit ntype
330 'Si '
vibration
0
improper torsion
0
unit ntype
331 'Si '
vibration
0
improper torsion
0
unit ntype
332 'Si '
vibration
0
improper torsion
0
unit ntype
333 'Si '
vibration
0
improper torsion
0
unit ntype
334 'Si '
vibration
0
improper torsion
0
unit ntype
335 'Si '
vibration
0
improper torsion
0
unit ntype
336 'Si '
vibration
0
improper torsion
0
unit ntype
337 'O '
vibration
0
improper torsion
0
unit ntype
338 'O '
vibration
0
improper torsion
0
unit ntype
339 'O '
vibration
0
improper torsion
0
unit ntype
340 'O '
vibration
0
improper torsion
0
unit ntype
341 'O '
vibration
0
improper torsion
0
unit ntype
342 'O '
vibration
0
improper torsion
0
unit ntype
343 'O '
vibration
0
improper torsion
0
unit ntype
344 'O '
vibration
0
improper torsion
0
unit ntype
345 'O '
vibration
0
improper torsion
0
unit ntype
346 'O '
vibration
0
improper torsion
0
unit ntype
347 'O '
vibration
0
improper torsion
0
unit ntype
348 'O '
vibration
0
improper torsion
0
unit ntype
349 'O '
vibration
0
improper torsion
0
unit ntype
350 'O '
vibration
0
improper torsion
0
unit ntype
351 'O '
vibration
0
improper torsion
0
unit ntype
352 'O '
vibration
0
improper torsion
0
unit ntype
353 'O '
vibration
0
improper torsion
0
unit ntype
354 'O '
vibration
0
improper torsion
0
unit ntype
355 'O '
vibration
0
improper torsion
0
unit ntype
356 'O '
vibration
0
improper torsion
0
unit ntype
357 'O '
vibration
0
improper torsion
0
unit ntype
358 'O '
vibration
0
improper torsion
0
unit ntype
359 'O '
vibration
0
improper torsion
0
unit ntype
360 'O '
vibration
0
improper torsion
0
unit ntype
361 'Al '
vibration
0
improper torsion
0
unit ntype
362 'Al '
vibration
0
improper torsion
0
unit ntype
363 'Al '
vibration
0
improper torsion
0
unit ntype
364 'Al '
vibration
0
improper torsion
0
unit ntype
365 'Si '
vibration
0
improper torsion
0
unit ntype
366 'Si '
vibration
0
improper torsion
0
unit ntype
367 'Si '
vibration
0
improper torsion
0
unit ntype
368 'Si '
vibration
0
improper torsion
0
unit ntype
369 'Si '
vibration
0
improper torsion
0
unit ntype
370 'Si '
vibration
0
improper torsion
0
unit ntype
371 'Si '
vibration
0
improper torsion
0
unit ntype
372 'Si '
vibration
0
improper torsion
0
unit ntype
373 'O '
vibration
0
improper torsion
0
unit ntype
374 'O '
vibration
0
improper torsion
0
unit ntype
375 'O '
vibration
0
improper torsion
0
unit ntype
376 'O '
vibration
0
improper torsion
0
unit ntype
377 'O '
vibration
0
improper torsion
0
unit ntype
378 'O '
vibration
0
improper torsion
0
unit ntype
379 'O '
vibration
0
improper torsion
0
unit ntype
380 'O '
vibration
0
improper torsion
0
unit ntype
381 'O '
vibration
0
improper torsion
0
unit ntype
381 'O '
vibration
0
improper torsion
0
unit ntype
382 'O '
vibration
0
improper torsion
0
unit ntype
383 'O '
vibration
0
improper torsion
0
unit ntype
384 'O '
vibration
0
improper torsion
0
unit ntype
385 'O '
vibration
0
improper torsion
0
unit ntype
386 'O '
vibration
0
improper torsion
0
unit ntype
387 'O '
vibration
0
improper torsion
0
unit ntype
388 'O '
vibration
0
improper torsion
0
unit ntype
389 'O '
vibration
0
improper torsion
0
unit ntype
390 'O '
vibration
0
improper torsion
0
unit ntype
390 'O '
vibration
0
improper torsion
0
unit ntype
391 'O '
vibration
0
improper torsion
0
unit ntype
392 'O '
vibration
0
improper torsion
0
unit ntype
393 'O '
vibration
0
improper torsion
0
unit ntype
394 'O '
vibration
0
improper torsion
0
unit ntype
395 'O '
vibration
0
improper torsion
0
unit ntype
396 'O '
vibration
0
improper torsion
0
unit ntype
397 'Al '
vibration
0
improper torsion
0
unit ntype
398 'Al '
vibration
0
improper torsion
0
unit ntype
399 'Al '
vibration
0
improper torsion
0
unit ntype
400 'Al '
vibration
0
improper torsion
0
unit ntype
401 'Si '
vibration
0
improper torsion
0
unit ntype
402 'Si '
vibration
0
improper torsion
0
unit ntype
403 'Si '
vibration
0
improper torsion
0
unit ntype
404 'Si '
vibration
0
improper torsion
0
unit ntype
405 'Si '
vibration
0
improper torsion
0
unit ntype
406 'Si '
vibration
0
improper torsion
0
unit ntype
407 'Si '
vibration
0
improper torsion
0
unit ntype
408 'Si '
vibration
0
improper torsion
0
unit ntype
409 'O '
vibration
0
improper torsion
0
unit ntype
410 'O '
vibration
0
improper torsion
0
unit ntype
411 'O '
vibration
0
improper torsion
0
unit ntype
412 'O '
vibration
0
improper torsion
0
unit ntype
413 'O '
vibration
0
improper torsion
0
unit ntype
414 'O '
vibration
0
improper torsion
0
unit ntype
415 'O '
vibration
0
improper torsion
0
unit ntype
416 'O '
vibration
0
improper torsion
0
unit ntype
417 'O '
vibration
0
improper torsion
0
unit ntype
418 'O '
vibration
0
improper torsion
0
unit ntype
419 'O '
vibration
0
improper torsion
0
unit ntype
420 'O '
vibration
0
improper torsion
0
unit ntype
421 'O '
vibration
0
improper torsion
0
unit ntype
422 'O '
vibration
0
improper torsion
0
unit ntype
423 'O '
vibration
0
improper torsion
0
unit ntype
424 'O '
vibration
0
improper torsion
0
unit ntype
425 'O '
vibration
0
improper torsion
0
unit ntype
426 'O '
vibration
0
improper torsion
0
unit ntype
427 'O '
vibration
0
improper torsion
0
unit ntype
428 'O '
vibration
0
improper torsion
0
unit ntype
429 'O '
vibration
0
improper torsion
0
unit ntype
430 'O '
vibration
0
improper torsion
0
unit ntype
431 'O '
vibration
0
improper torsion
0
unit ntype
432 'O '
vibration
0
improper torsion
0
unit ntype
433 'Al '
vibration
0
improper torsion
0
unit ntype
434 'Al '
vibration
0
improper torsion
0
unit ntype
435 'Al '
vibration
0
improper torsion
0
unit ntype
436 'Al '
vibration
0
improper torsion
0
unit ntype
437 'Si '
vibration
0
improper torsion
0
unit ntype
438 'Si '
vibration
0
improper torsion
0
unit ntype
439 'Si '
vibration
0
improper torsion
0
unit ntype
440 'Si '
vibration
0
improper torsion
0
unit ntype
441 'Si '
vibration
0
improper torsion
0
unit ntype
442 'Si '
vibration
0
improper torsion
0
unit ntype
443 'Si '
vibration
0
improper torsion
0
unit ntype
444 'Si '
vibration
0
improper torsion
0
unit ntype
445 'O '
vibration
0
improper torsion
0
unit ntype
446 'O '
vibration
0
improper torsion
0
unit ntype
447 'O '
vibration
0
improper torsion
0
unit ntype
448 'O '
vibration
0
improper torsion
0
unit ntype
449 'O '
vibration
0
improper torsion
0
unit ntype
450 'O '
vibration
0
improper torsion
0
unit ntype
451 'O '
vibration
0
improper torsion
0
unit ntype
452 'O '
vibration
0
improper torsion
0
unit ntype
453 'O '
vibration
0
improper torsion
0
unit ntype
454 'O '
vibration
0
improper torsion
0
unit ntype
455 'O '
vibration
0
improper torsion
0
unit ntype
456 'O '
vibration
0
improper torsion
0
unit ntype
457 'O '
vibration
0
improper torsion
0
unit ntype
458 'O '
vibration
0
improper torsion
0
unit ntype
459 'O '
vibration
0
improper torsion
0
unit ntype
460 'O '
vibration
0
improper torsion
0
unit ntype
461 'O '
vibration
0
improper torsion
0
unit ntype
462 'O '
vibration
0
improper torsion
0
unit ntype
463 'O '
vibration
0
improper torsion
0
unit ntype
464 'O '
vibration
0
improper torsion
0
unit ntype
465 'O '
vibration
0
improper torsion
0
unit ntype
466 'O '
vibration
0
improper torsion
0
unit ntype
467 'O '
vibration
0
improper torsion
0
unit ntype
468 'O '
vibration
0
improper torsion
0
unit ntype
469 'Al '
vibration
0
improper torsion
0
unit ntype
470 'Al '
vibration
0
improper torsion
0
unit ntype
471 'Al '
vibration
0
improper torsion
0
unit ntype
472 'Al '
vibration
0
improper torsion
0
unit ntype
473 'Si '
vibration
0
improper torsion
0
unit ntype
474 'Si '
vibration
0
improper torsion
0
unit ntype
475 'Si '
vibration
0
improper torsion
0
unit ntype
476 'Si '
vibration
0
improper torsion
0
unit ntype
477 'Si '
vibration
0
improper torsion
0
unit ntype
478 'Si '
vibration
0
improper torsion
0
unit ntype
479 'Si '
vibration
0
improper torsion
0
unit ntype
480 'Si '
vibration
0
improper torsion
0
unit ntype
481 'O '
vibration
0
improper torsion
0
unit ntype
482 'O '
vibration
0
improper torsion
0
unit ntype
483 'O '
vibration
0
improper torsion
0
unit ntype
484 'O '
vibration
0
improper torsion
0
unit ntype
485 'O '
vibration
0
improper torsion
0
unit ntype
486 'O '
vibration
0
improper torsion
0
unit ntype
487 'O '
vibration
0
improper torsion
0
unit ntype
488 'O '
vibration
0
improper torsion
0
unit ntype
489 'O '
vibration
0
improper torsion
0
unit ntype
490 'O '
vibration
0
improper torsion
0
unit ntype
491 'O '
vibration
0
improper torsion
0
492 'O '
vibration
0
improper torsion
0
unit ntype
493 'O '
vibration
0
improper torsion
0
unit ntype
494 'O '
vibration
0
improper torsion
0
unit ntype
495 'O '
vibration
0
improper torsion
0
unit ntype
496 'O '
vibration
0
improper torsion
0
unit ntype
497 'O '
vibration
0
improper torsion
0
unit ntype
498 'O '
vibration
0
improper torsion
0
unit ntype
499 'O '
vibration
0
improper torsion
0
unit ntype
500 'O '
vibration
0
improper torsion
0
unit ntype
501 'O '
vibration
0
improper torsion
0
unit ntype
502 'O '
vibration
0
improper torsion
0
unit ntype
503 'O '
vibration
0
improper torsion
0
unit ntype
504 'O '
vibration
0
improper torsion
0
unit ntype
505 'Al '
vibration
0
improper torsion
0
unit ntype
506 'Al '
vibration
0
improper torsion
0
unit ntype
507 'Al '
vibration
0
improper torsion
0
unit ntype
508 'Al '
vibration
0
improper torsion
0
unit ntype
509 'Si '
vibration
0
improper torsion
0
unit ntype
510 'Si '
vibration
0
improper torsion
0
unit ntype
511 'Si '
vibration
0
improper torsion
0
unit ntype
512 'Si '
vibration
0
improper torsion
0
unit ntype
513 'Si '
vibration
0
improper torsion
0
unit ntype
514 'Si '
vibration
0
improper torsion
0
unit ntype
515 'Si '
vibration
0
improper torsion
0
unit ntype
516 'Si '
vibration
0
improper torsion
0
unit ntype
517 'O '
vibration
0
improper torsion
0
unit ntype
518 'O '
vibration
0
improper torsion
0
unit ntype
519 'O '
vibration
0
improper torsion
0
unit ntype
520 'O '
vibration
0
improper torsion
0
unit ntype
521 'O '
vibration
0
improper torsion
0
unit ntype
522 'O '
vibration
0
improper torsion
0
unit ntype
523 'O '
vibration
0
improper torsion
0
unit ntype
524 'O '
vibration
0
improper torsion
0
unit ntype
525 'O '
vibration
0
improper torsion
0
unit ntype
526 'O '
vibration
0
improper torsion
0
unit ntype
527 'O '
vibration
0
improper torsion
0
unit ntype
528 'O '
vibration
0
improper torsion
0
unit ntype
529 'O '
vibration
0
improper torsion
0
unit ntype
530 'O '
vibration
0
improper torsion
0
unit ntype
531 'O '
vibration
0
improper torsion
0
unit ntype
532 'O '
vibration
0
improper torsion
0
unit ntype
533 'O '
vibration
0
improper torsion
0
unit ntype
534 'O '
vibration
0
improper torsion
0
unit ntype
535 'O '
vibration
0
improper torsion
0
unit ntype
536 'O '
vibration
0
improper torsion
0
unit ntype
537 'O '
vibration
0
improper torsion
0
unit ntype
538 'O '
vibration
0
improper torsion
0
unit ntype
539 'O '
vibration
0
improper torsion
0
unit ntype
540 'O '
vibration
0
improper torsion
0
unit ntype
541 'Al '
vibration
0
improper torsion
0
unit ntype
542 'Al '
vibration
0
improper torsion
0
unit ntype
543 'Al '
vibration
0
improper torsion
0
unit ntype
544 'Al '
vibration
0
improper torsion
0
unit ntype
545 'Si '
vibration
0
improper torsion
0
unit ntype
546 'Si '
vibration
0
improper torsion
0
unit ntype
547 'Si '
vibration
0
improper torsion
0
unit ntype
548 'Si '
vibration
0
improper torsion
0
unit ntype
549 'Si '
vibration
0
improper torsion
0
unit ntype
550 'Si '
vibration
0
improper torsion
0
unit ntype
551 'Si '
vibration
0
improper torsion
0
unit ntype
552 'Si '
vibration
0
improper torsion
0
unit ntype
553 'O '
vibration
0
improper torsion
0
unit ntype
554 'O '
vibration
0
improper torsion
0
unit ntype
555 'O '
vibration
0
improper torsion
0
unit ntype
556 'O '
vibration
0
improper torsion
0
unit ntype
557 'O '
vibration
0
improper torsion
0
unit ntype
558 'O '
vibration
0
improper torsion
0
unit ntype
559 'O '
vibration
0
improper torsion
0
unit ntype
560 'O '
vibration
0
improper torsion
0
unit ntype
561 'O '
vibration
0
improper torsion
0
unit ntype
562 'O '
vibration
0
improper torsion
0
unit ntype
563 'O '
vibration
0
improper torsion
0
unit ntype
564 'O '
vibration
0
improper torsion
0
unit ntype
565 'O '
vibration
0
improper torsion
0
unit ntype
566 'O '
vibration
0
improper torsion
0
unit ntype
567 'O '
vibration
0
improper torsion
0
unit ntype
568 'O '
vibration
0
improper torsion
0
unit ntype
569 'O '
vibration
0
improper torsion
0
unit ntype
570 'O '
vibration
0
improper torsion
0
unit ntype
571 'O '
vibration
0
improper torsion
0
unit ntype
572 'O '
vibration
0
improper torsion
0
unit ntype
573 'O '
vibration
0
improper torsion
0
unit ntype
574 'O '
vibration
0
improper torsion
0
unit ntype
575 'O '
vibration
0
improper torsion
0
unit ntype
576 'O '
vibration
0
improper torsion
0
unit ntype
577 'Al '
vibration
0
improper torsion
0
unit ntype
578 'Al '
vibration
0
improper torsion
0
unit ntype
579 'Al '
vibration
0
improper torsion
0
unit ntype
580 'Al '
vibration
0
improper torsion
0
unit ntype
581 'Si '
vibration
0
improper torsion
0
unit ntype
582 'Si '
vibration
0
improper torsion
0
unit ntype
583 'Si '
vibration
0
improper torsion
0
unit ntype
584 'Si '
vibration
0
improper torsion
0
unit ntype
585 'Si '
vibration
0
improper torsion
0
unit ntype
586 'Si '
vibration
0
improper torsion
0
unit ntype
587 'Si '
vibration
0
improper torsion
0
unit ntype
588 'Si '
vibration
0
improper torsion
0
unit ntype
589 'O '
vibration
0
improper torsion
0
unit ntype
590 'O '
vibration
0
improper torsion
0
unit ntype
591 'O '
vibration
0
improper torsion
0
unit ntype
592 'O '
vibration
0
improper torsion
0
unit ntype
593 'O '
vibration
0
improper torsion
0
unit ntype
594 'O '
vibration
0
improper torsion
0
unit ntype
595 'O '
vibration
0
improper torsion
0
unit ntype
596 'O '
vibration
0
improper torsion
0
unit ntype
597 'O '
vibration
0
improper torsion
0
unit ntype
598 'O '
vibration
0
improper torsion
0
unit ntype
599 'O '
vibration
0
improper torsion
0
unit ntype
600 'O '
vibration
0
improper torsion
0
unit ntype
601 'O '
vibration
0
improper torsion
0
unit ntype
602 'O '
vibration
0
improper torsion
0
unit ntype
603 'O '
vibration
0
improper torsion
0
unit ntype
603 'O '
vibration
0
improper torsion
0
unit ntype
604 'O '
vibration
0
improper torsion
0
unit ntype
605 'O '
vibration
0
improper torsion
0
unit ntype
606 'O '
vibration
0
improper torsion
0
unit ntype
607 'O '
vibration
0
improper torsion
0
unit ntype
608 'O '
vibration
0
improper torsion
0
unit ntype
609 'O '
vibration
0
improper torsion
0
unit ntype
610 'O '
vibration
0
improper torsion
0
unit ntype
611 'O '
vibration
0
improper torsion
0
unit ntype
612 'O '
vibration
0
improper torsion
0
unit ntype
613 'Al '
vibration
0
improper torsion
0
unit ntype
614 'Al '
vibration
0
improper torsion
0
unit ntype
615 'Al '
vibration
0
improper torsion
0
unit ntype
616 'Al '
vibration
0
improper torsion
0
unit ntype
617 'Si '
vibration
0
improper torsion
0
unit ntype
618 'Si '
vibration
0
improper torsion
0
unit ntype
619 'Si '
vibration
0
improper torsion
0
unit ntype
620 'Si '
vibration
0
improper torsion
0
unit ntype
621 'Si '
vibration
0
improper torsion
0
unit ntype
622 'Si '
vibration
0
improper torsion
0
unit ntype
623 'Si '
vibration
0
improper torsion
0
unit ntype
624 'Si '
vibration
0
improper torsion
0
unit ntype
625 'O '
vibration
0
improper torsion
0
unit ntype
626 'O '
vibration
0
improper torsion
0
unit ntype
627 'O '
vibration
0
improper torsion
0
unit ntype
628 'O '
vibration
0
improper torsion
0
unit ntype
629 'O '
vibration
0
improper torsion
0
unit ntype
630 'O '
vibration
0
improper torsion
0
unit ntype
631 'O '
vibration
0
improper torsion
0
unit ntype
632 'O '
vibration
0
improper torsion
0
unit ntype
633 'O '
vibration
0
improper torsion
0
unit ntype
634 'O '
vibration
0
improper torsion
0
unit ntype
635 'O '
vibration
0
improper torsion
0
unit ntype
636 'O '
vibration
0
improper torsion
0
unit ntype
637 'O '
vibration
0
improper torsion
0
unit ntype
638 'O '
vibration
0
improper torsion
0
unit ntype
639 'O '
vibration
0
improper torsion
0
unit ntype
640 'O '
vibration
0
improper torsion
0
unit ntype
641 'O '
vibration
0
improper torsion
0
unit ntype
642 'O '
vibration
0
improper torsion
0
unit ntype
643 'O '
vibration
0
improper torsion
0
unit ntype
644 'O '
vibration
0
improper torsion
0
unit ntype
645 'O '
vibration
0
improper torsion
0
unit ntype
646 'O '
vibration
0
improper torsion
0
unit ntype
647 'O '
vibration
0
improper torsion
0
unit ntype
648 'O '
vibration
0
improper torsion
0
#Methane
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1 'CH4'
vibration
0
improper torsion
0
******************************
Can you plese help me to understand the error.
Thanks & regards,
Mohan
|
|
From: Mohan M. <mar...@gm...> - 2014-04-02 13:26:20
|
Hi all,
I am trying to understand MC simulations through examples given
in the download package. I have gone through Energy biasing example given
in the package. I have couple of doubts in analyzing output files:
1) In the towhee_map file there is only one column of numeric values, what
does these values corresponds to?
2) According to my understanding , in this example (energy biasing) we are
looking at the insertion or adsorption of the methane molecules on the
surface (am i correct). I have towhee_ostwald file empty ? Where can i
look for chemical potential values?
3) How to calculate adsorption energy?
Thanks & regards,
Mohan
|
|
From: Mohan m. s. <mar...@gm...> - 2014-04-02 13:10:02
|
Hi all,
I am trying to understand MC simulations through examples given
in the download package. I have gone through Energy biasing example given
in the package. I have couple of doubts in analyzing output files:
1) In the towhee_map file there is only one column of numeric values, what
does these values corresponds to?
2) According to my understanding , in this example (energy biasing) we are
looking at the insertion or adsorption of the methane molecules on the
surface (am i correct). I have towhee_ostwald file empty ? Where can i
look for chemical potential values?
3) How to calculate adsorption energy?
Thanks & regards,
Mohan
|