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From: Marcus M. <mar...@us...> - 2007-02-23 19:44:13
|
On 2/23/07, Robson Peguin <rob...@gm...> wrote: > I'm trying to simulate a freely jointed LJ chain of 1 molecule > composed by 20 monomers in 1 single simulation box in vacuum. I'm > using the towhee_ff_LJium force field. Looks like that the simulation > is going well, however I think that it is taking too much time. It is > my 1st time working with MC and Towhee, so I not familiar with how > fast 5000000 steps could be. Simulations are running at single node, 2 > processors, Xeon 2.5G. It is taking a couple of days. I had played > with the input file parameters, such as rcutin, but the simulations > speed looks still the same. I had pasted my input file in this e-mail. 5 million is a lot of steps, even if it is just a single chain. Modifying rcutin will not do much as you only have a single molecule and the gains from playing around with the dual-cutoff come mainly from saving intermolecular interactions. > I would like to know if someone had worked with a similar system, and > how long this simulation is supposed to take. Also, is there any > parameter in my input file that I can improve? > nstep > 5000000 > backupfreq > 1000 Might as well set backupfreq to a larger value as there is no need to output backup files more than about 10 times per simulation run unless you are really up to something. > pdb_output_freq > 10000 Same comment as for backupfreq. > pm1boxcbswap > 0.20d0 > pm1cbswmt > 1.0d0 There is little benefit to using this move for a single molecule in an otherwise empty box as reinserting is going to have a zero energy for the first atom every time anyway and no real effect on the intra-molecular interactions that are the only thing that really matter for your simulation. > pmcb > 0.60d0 > pmcbmt > 1.0d0 > pmall > 0.0d0 > pmtraat > 0.80d0 This move is a complete waste of time as you are using rigid bond lengths so any single-atom translation of any size at all is going to be rejected. I expect the maximum translation distance is rapidly approaching zero in your run. > pmtracm > 0.90d0 > pmrotate > 1.0d0 Translating the center of mass and rotating about the center of mass are not very exciting for a single chain as I expect the energy change is zero all of the time and all of the moves are accepted, while doing little to sample the chain. > cbmc_style > 'coupled-decoupled' > coupled_decoupled_form > 'Martin and Siepmann JPCB 1999' > cbmc_setting_style > 'default ideal' These settings are probably overkill for a Lennard-Jones chain as I suspect the distribution of angles and dihedrals is rather broad for a freely jointed LJ chain with rigid bond lengths, and nonbond only between the angles and dihedrals. Although, those are the setting I used the one time I studied a LJ chain and I got very good acceptance rates (overkill results in good acceptance rates), but I was not worried about the time spent as I was coupling to a very expensive solvation model that dominated the cost anyway. 5 million Monte Carlo moves is a lot of moves and could easily take several days. You would be well suited to perform a few shorter simulations in order to better estimate the time required for a very long simulation. Simulations take a lot of time. One day is nothing. A few days to a couple of weeks per run is fairly standard. Marcus -- Marcus G. Martin http://www.photobirder.com http://towhee.sourceforge.net |
|
From: Robson P. <rob...@gm...> - 2007-02-23 19:12:46
|
Hi everybody,
I'm trying to simulate a freely jointed LJ chain of 1 molecule
composed by 20 monomers in 1 single simulation box in vacuum. I'm
using the towhee_ff_LJium force field. Looks like that the simulation
is going well, however I think that it is taking too much time. It is
my 1st time working with MC and Towhee, so I not familiar with how
fast 5000000 steps could be. Simulations are running at single node, 2
processors, Xeon 2.5G. It is taking a couple of days. I had played
with the input file parameters, such as rcutin, but the simulations
speed looks still the same. I had pasted my input file in this e-mail.
I would like to know if someone had worked with a similar system, and
how long this simulation is supposed to take. Also, is there any
parameter in my input file that I can improve?
Thanks again for the user list help
Robson Peguin
inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
4.50d0
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles'
nstep
5000000
printfreq
1000000
blocksize
2000000
moviefreq
500000
backupfreq
1000
runoutput
'blocks'
pdb_output_freq
10000
loutdft
.false.
loutlammps
.false.
pressurefreq
0
trmaxdispfreq
1000
volmaxdispfreq
5000
chempotperstep
0
potentialstyle
'classical'
ffnumber
1
ff_filename
towhee_ff_LJium
classical_potential
'Lennard-Jones'
classical_mixrule
'Lorentz-Berthelot'
lshift
.true.
ltailc
.false.
rmin
0.5d0
rcut
2.5d0
rcutin
1.0d0
electrostatic_form
'none'
nfield
0
isolvtype
0
linit
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
1
inix iniy iniz
1 1 1
hmatrix
15.0d0 0.0d0 0.0d0
0.0d0 15.0d0 0.0d0
0.0d0 0.0d0 15.0d0
pm1boxcbswap
0.20d0
pm1cbswmt
1.0d0
pmavb1
0.0d0
pmavb1in
0.5d0
pmavb1mt
1.0d0
pmavb1ct
1.0d0
avb1rad
0.05d0
pmavb2
0.0d0
pmavb2in
0.5d0
pmavb2mt
1.0d0
pmavb2ct
1.0d0
avb2rad
0.05d0
pmavb3
0.0d0
pmavb3mt
1.0d0
pmavb3ct
1.0d0
avb3rad
0.05d0
pmcb
0.60d0
pmcbmt
1.0d0
pmall
0.0d0
pmback
0.0d0
pmbkmt
1.0d0
pmpivot
0.0d0
pmpivmt
1.0d0
pmconrot
0.0d0
pmcrmt
1.0d0
pmplane
0.0d0
pmplanebox
1.0d0
planewidth
1.0d0
pmrow
0.0d0
pmrowbox
1.0d0
rowwidth
1.0d0
pmtraat
0.80d0
pmtamt
1.0d0
rmtraa
0.5d0
tatraa
0.5d0
pmtracm
0.90d0
pmtcmt
1.0d0
rmtrac
0.5d0
tatrac
0.5d0
pmrotate
1.0d0
pmromt
1.0d0
rmrot
0.05d0
tarot
0.5d0
cbmc_style
'coupled-decoupled'
coupled_decoupled_form
'Martin and Siepmann JPCB 1999'
cbmc_setting_style
'default ideal'
#lennard-jonesium
input_style
'basic connectivity map'
nunit
20
nmaxcbmc
20
lpdbnames
F
forcefield
'LJium'
charge_assignment
'none'
unit ntype
1 'lj1.0'
vibration
1
2
improper torsion
0
unit ntype
2 'lj1.0'
vibration
2
1 3
improper torsion
0
unit ntype
3 'lj1.0'
vibration
2
2 4
improper torsion
0
unit ntype
4 'lj1.0'
vibration
2
3 5
improper torsion
0
unit ntype
5 'lj1.0'
vibration
2
4 6
improper torsion
0
unit ntype
6 'lj1.0'
vibration
2
5 7
improper torsion
0
unit ntype
7 'lj1.0'
vibration
2
6 8
improper torsion
0
unit ntype
8 'lj1.0'
vibration
2
7 9
improper torsion
0
unit ntype
9 'lj1.0'
vibration
2
8 10
improper torsion
0
unit ntype
10 'lj1.0'
vibration
2
9 11
improper torsion
0
unit ntype
11 'lj1.0'
vibration
2
10 12
improper torsion
0
unit ntype
12 'lj1.0'
vibration
2
11 13
improper torsion
0
unit ntype
13 'lj1.0'
vibration
2
12 14
improper torsion
0
unit ntype
14 'lj1.0'
vibration
2
13 15
improper torsion
0
unit ntype
15 'lj1.0'
vibration
2
14 16
improper torsion
0
unit ntype
16 'lj1.0'
vibration
2
15 17
improper torsion
0
unit ntype
17 'lj1.0'
vibration
2
16 18
improper torsion
0
unit ntype
18 'lj1.0'
vibration
2
17 19
improper torsion
0
unit ntype
19 'lj1.0'
vibration
2
18 20
improper torsion
0
unit ntype
20 'lj1.0'
vibration
1
19
improper torsion
0
--
Robson Peguin, PhD Student
Wayne State University, ChE
Detroit - MI, 48201 - USA
2015 MEB, (313) 577-1416
2348 ENG, (313) 577-5765
Fax: (313) 577-3810
e-mail: rob...@wa...
http://chem1.eng.wayne.edu/~sdr/
|
|
From: Marcus M. <me...@gm...> - 2007-02-21 16:50:41
|
On 2/21/07, Robson Peguin <rob...@gm...> wrote: > I would like to know how to set up a Towhee simulation using reduced > Temperature Tr = (Kb*T)/epsilon. Is there any specific part of the > code/input file that I need to work on? Towhee always uses "real" units. Turns out you can just reduce your forcefield instead of bothering to put in a whole bunch of reduce units conversions in the code itself. If you take a look at the LJium forcefield you should get an idea of what you need to do to end up using things that feel a lot like reduced units. epsilon and sigma are both 1.0 and the mass is set funny so that the specific density resembles a reduced sigma^3 type of density. http://towhee.sourceforge.net/forcefields/ljium.html Marcus -- Marcus G. Martin http://www.photobirder.com http://towhee.sourceforge.net |
|
From: Robson P. <rob...@gm...> - 2007-02-21 15:28:03
|
Hi everybody, I would like to know how to set up a Towhee simulation using reduced Temperature Tr = (Kb*T)/epsilon. Is there any specific part of the code/input file that I need to work on? Thanks for your help Robson -- Robson Peguin, PhD Student Wayne State University, ChE Detroit - MI, 48201 - USA 2015 MEB, (313) 577-1416 2348 ENG, (313) 577-5765 Fax: (313) 577-3810 e-mail: rob...@wa... http://chem1.eng.wayne.edu/~sdr/ |
|
From: Jianhui L. <jl...@it...> - 2007-02-14 22:38:03
|
Hi , all,
The information from one of my simulation is below, and I have no idea =
of
the reason why th simulation stopped here. It happened in MC production =
at
600K and 350K, but not at any temperature between them.
Can anyon have any idea of that?
-------------------------------------------------------------------------=
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 14612. 7464. 0.465464
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3654. 1805. 0.710420
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 14553. 7278. 0.465560
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3457. 1779. 0.731176
Updating 3D volume maximum displacements
Boxes 1 and 2 Tries: 4006 Accepted: 1951 Max Disp.: 0.600E-04
GETCBANGLE: all choices have infinite energy
for the nchben_b selection
-------------------------------------------------------------------------=
---
-
Regards,
Jianhui LI
[~@-@~]
PhD Candidate
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=3D=20
* Centre for Molecular Simulation *
* School of Information Technology (Mail No 39) *
* POBox 218, Hawthorn, Victoria 3122 *
* Australia *
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=3D
|
|
From: Marcus M. <me...@gm...> - 2007-02-14 22:12:24
|
On 2/11/07, Pascal Boulet <pas...@un...> wrote: > The error message is "CHECKSTRUC: insufficient extrema found for bends". > What does that mean? That somebody should go in and fix the code so it is smart enough not to freak out when automatically assigning parameters when the bond angles are rigid. This is a recurring problem and I am working on it now. Marcus -- Marcus G. Martin http://www.photobirder.com http://towhee.sourceforge.net |
|
From: Marcus M. <me...@gm...> - 2007-02-14 07:35:51
|
On 2/13/07, Jianhui Li <jl...@it...> wrote: > Did anybody previously work with the polarizability parameter in forcefield > fields, what is basically for? Is it related to the induced dipole on atoms? It is not what you might hope as it currently has nothing to do with so-called polarizable force fields where typically the charges would adjust themselves in response to their environment. It is instead an option that is used with certain combinations of classical_potential and the mixing rules. The 'Shukla" option used with the Pana1989 forcefield is one example. Marcus -- Marcus G. Martin http://www.photobirder.com http://towhee.sourceforge.net |
|
From: Marcus M. <me...@gm...> - 2007-02-14 07:28:22
|
On 2/13/07, Robson Peguin <rob...@gm...> wrote: > ./configure --enable-mpi --enable-tramonto --enable-lcao > > When I use >make, I'm getting the following message at the end of the > compilation: > > .o writetowhee.o writetramonto.o wmultibody.o wtwobody.o control.o > jobfarm.o globalinfo.o scaled_potential_data.o sturm.o towhee.o rex.o > -L../lib -L/usr/lib/gcc/i386-redhat-linux/3.4.4 > -L/usr/lib/gcc/i386-redhat-linux/3.4.4/../../.. -ldft -laztecoo > -ltriutils -lifpack -lepetraext -lepetra -llapack -lblas -lfrtbegin > -lg2c -lm -lgcc_s > /usr/bin/ld: cannot find -ldft > collect2: ld returned 1 exit status > make[1]: *** [towhee] Error 1 > make[1]: Leaving directory `/home/towhee-5.1.2/Source' > make: *** [all-recursive] Error 1 > [1]+ Done emacs Makefile > > Does anyone know what is going on? In order to include the --enable-tramonto feature you need to separately acquire that program (links to it can be found in the related software section of the Towhee web manual) and then compile it as a library that is named libdft.a That library file then needs to be put someplace that Towhee is looking for libraries. Either in a standard location on your machine, or by adding the appropriate directory during the configure step. You are looking for trouble attempting to compile in the lcao program as well. That is another external piece of software and the combination of Towhee with that program is not especially well tested. Unless you really know why you want to include --enable-tramonto and --enable-lcao it would be better not to include those options. I have certainly never tested the two of them at the same time and am quite sure that will not work, even if you are able to get the code compiled. Marcus -- Marcus G. Martin http://www.photobirder.com http://towhee.sourceforge.net |
|
From: Robson P. <rob...@gm...> - 2007-02-14 02:54:46
|
Hi everybody I'm trying to compile Towhee 5.1.2 in parallel using MPICH 2-1.0.5p2. I'm using: ./configure --enable-mpi --enable-tramonto --enable-lcao When I use >make, I'm getting the following message at the end of the compilation: .o writetowhee.o writetramonto.o wmultibody.o wtwobody.o control.o jobfarm.o globalinfo.o scaled_potential_data.o sturm.o towhee.o rex.o -L../lib -L/usr/lib/gcc/i386-redhat-linux/3.4.4 -L/usr/lib/gcc/i386-redhat-linux/3.4.4/../../.. -ldft -laztecoo -ltriutils -lifpack -lepetraext -lepetra -llapack -lblas -lfrtbegin -lg2c -lm -lgcc_s /usr/bin/ld: cannot find -ldft collect2: ld returned 1 exit status make[1]: *** [towhee] Error 1 make[1]: Leaving directory `/home/towhee-5.1.2/Source' make: *** [all-recursive] Error 1 [1]+ Done emacs Makefile Does anyone know what is going on? Thank you very much Robson -- Robson Peguin, PhD Student Wayne State University, ChE Detroit - MI, 48201 - USA 2015 MEB, (313) 577-1416 2348 ENG, (313) 577-5765 Fax: (313) 577-3810 e-mail: rob...@wa... http://chem1.eng.wayne.edu/~sdr/ |
|
From: Jianhui L. <jl...@it...> - 2007-02-14 00:15:12
|
Hello, Towhee Colleagues, Did anybody previously work with the polarizability parameter in = forcefield fields, what is basically for? Is it related to the induced dipole on = atoms? Regards, Jianhui LI [~@-@~] PhD Candidate =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=20 * Centre for Molecular Simulation * * School of Information Technology (Mail No 39) * * POBox 218, Hawthorn, Victoria 3122 * * Australia * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=20 * Email: jl...@it... * * Tel : +61(0)3-92144893 * * Fax : +61(0)3-92145075 * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D |
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From: Ozgur Y. <yaz...@WP...> - 2007-02-11 22:55:30
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Hello Pascal,
To begin with the error message, para-cresol has a cyclic structure and
to grow that molecule efficiently you need fixed endpoint biasing, which
you included in your input file. However, as far as I know that
algorithm requires flexible bonds to work properly and TraPPE-UA has
fixed bonds. I had a similar problem in the past with 1,4-Dioxane (a
cyclic ether) and adding flexible bond terms solved the problem. Perhaps
it will solve your problem, too.
About mapmolty:
Your cbmc_nb_one_generation parameters should be
'uniform' 'energy_bias'
However, for the time being I suggest you not to use energy_biasing but
use pre-defined settings of
cbmc_style
'coupled-decoupled'
coupled_decoupled_form
'Coupled to pre-nonbond'
cbmc_setting_style
'Martin and Frischknecht'
These settings should give you decent acceptance rates.
As a person who has performed a lot of adsorption simulations in
silicalite I came up with the following probabilities for the moves
sampled:
pmuvtcbswap
0.30d0
pmuvtcbmt
0.0d0 1.0d0
pmcb
0.40d0
pmcbmt
0.0d0 1.0d0
pmall
0.0d0 0.5d0
pmtracm
0.70d0
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
You don't really need to sample any other moves. Here two critical moves
are pmuvtcbswap and pmcb moves. You may want to optimize them by looking
at the acceptance rates at the end of some short simulations. One final
note is that you are using 12 silicalite unit cells and it will slow down
your simulations significantly. I would go for a smaller structure.
Let me know if you have more questions.
--
Ozgur YAZAYDIN
http://www.wpi.edu/~yazaydin
Department of Chemical Engineering
Worcester Polytechnic Institute
100 Institute Rd.
Worcester, MA 01609-2280 USA
On Sun, February 11, 2007 12:37 pm, Pascal Boulet wrote:
>
> Dear Towhee users,
>
> I am using towhee-5.2.1 to simulate the adsorption of para-cresol
> (CH3-C4H4-OH) into the silicalite zeolite. The size of the molecule is
> about the same as the one of the zeolite channels so the adsorption is
> difficult to achieve. I tried with the Dreiding force field (FF) for the
> molecule, but didn't succeed. So I'm trying with the TraPPE-UA FF now
> and I hope that the smaller the number of atoms the easier the biased
> algorithm will succeed to close the ring. I'm facing a problem with the
> molecular structure and I can't figure out where the error comes from.
>
> The error message is "CHECKSTRUC: insufficient extrema found for bends".
> What does that mean?
>
> I've also noticed something strange:
> * First, it seems that towhee does no longer recognize the "mapmolty"
> suite of keywords (line 268 in the input file). Is there something wrong
> in the input file?
> * Second, in the "cbmc_dihedral_generation" section, I'm selecting
> 'autofit gaussian'. At this point (line 286 in the input file) towhee
> asks for the 'dihedral_peak_weight_style' whereas it is not in the
> manual. Is that correct?
>
> Finally, advices on how to choose appropriate values for all these
> parameters are welcome.
>
> Thank you for your help and time.
>
> Regards,
> Pascal
>
>
>
>
> --
>>>>>>>>>>>>>>>>>>>>>>CONTACT DETAILS<<<<<<<<<<<<<<<<<<<<<<<
> Dr. Pascal Boulet, Computational Chemist
> MADIREL - MAtériaux DIvisés, Revêtements, ELectrocéramiques
> UMR 6121
> Université de Provence - Aix-Marseille I
> Centre de Saint-Jérôme
> 13397 MARSEILLE Cedex 20
> Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
> courriel: Pas...@un...
> http://www.up.univ-mrs.fr/madirel
> http://allos.up.univ-mrs.fr/boulet/
> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
> -------------------------------------------------------------------------
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|
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From: Pascal B. <pas...@un...> - 2007-02-11 17:37:02
|
Dear Towhee users, I am using towhee-5.2.1 to simulate the adsorption of para-cresol (CH3-C4H4-OH) into the silicalite zeolite. The size of the molecule is about the same as the one of the zeolite channels so the adsorption is difficult to achieve. I tried with the Dreiding force field (FF) for the molecule, but didn't succeed. So I'm trying with the TraPPE-UA FF now and I hope that the smaller the number of atoms the easier the biased algorithm will succeed to close the ring. I'm facing a problem with the molecular structure and I can't figure out where the error comes from. The error message is "CHECKSTRUC: insufficient extrema found for bends". What does that mean? I've also noticed something strange: * First, it seems that towhee does no longer recognize the "mapmolty" suite of keywords (line 268 in the input file). Is there something wrong in the input file? * Second, in the "cbmc_dihedral_generation" section, I'm selecting 'autofit gaussian'. At this point (line 286 in the input file) towhee asks for the 'dihedral_peak_weight_style' whereas it is not in the manual. Is that correct? Finally, advices on how to choose appropriate values for all these parameters are welcome. Thank you for your help and time. Regards, Pascal -- >>>>>>>>>>>>>>>>>>>>>CONTACT DETAILS<<<<<<<<<<<<<<<<<<<<<<< Dr. Pascal Boulet, Computational Chemist MADIREL - MAtériaux DIvisés, Revêtements, ELectrocéramiques UMR 6121 Université de Provence - Aix-Marseille I Centre de Saint-Jérôme 13397 MARSEILLE Cedex 20 Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11 courriel: Pas...@un... http://www.up.univ-mrs.fr/madirel http://allos.up.univ-mrs.fr/boulet/ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> |
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From: Niels H. <n.h...@tu...> - 2007-02-08 15:49:15
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Dear towhee users, I tried the attached input for Benzene, but the simulation crashed with the following output: ###old weight too low w_nb,wmin 0.200000000000000 1.00000000000000 ###old weight too low w_nb,wmin 0.263888888888889 1.00000000000000 ###old weight too low w_nb,wmin 0.169444444444444 1.00000000000000 CBREGROW: old growth had zero rosenbluth weight This means the intitial conformation of the molecule is extremely high energy the move cannot be accepted because it is not reversible ###old weight too low w_nb,wmin 0.227777777777778 1.00000000000000 ###old weight too low w_nb,wmin 0.288888888888889 1.00000000000000 ###old weight too low w_nb,wmin 0.172222222222222 1.00000000000000 CBREGROW: old growth had zero rosenbluth weight This means the intitial conformation of the molecule is extremely high energy the move cannot be accepted because it is not reversible ###old weight too low w_nb,wmin 0.851648208650064 3.13597248649944 ###old weight too low w_nb,wmin 0.691791750498074 2.53884809388498 ###old weight too low w_nb,wmin 0.126413112202178 3.03014247824370 CBREGROW: old growth had zero rosenbluth weight This means the intitial conformation of the molecule is extremely high energy the move cannot be accepted because it is not reversible ###old weight too low w_nb,wmin 0.819968567088961 3.01707659693121 ###old weight too low w_nb,wmin 3.810957849493462E-002 3.42986206454412 CBREGROW: old growth had zero rosenbluth weight This means the intitial conformation of the molecule is extremely high energy the move cannot be accepted because it is not reversible ###old weight too low w_nb,wmin 0.673289894095070 3.31177328229355 ###old weight too low w_nb,wmin 0.817955362164442 2.94524668863362 ###old weight too low w_nb,wmin 0.412804933502505 3.20474325783640 CBREGROW: old growth had zero rosenbluth weight This means the intitial conformation of the molecule is extremely high energy the move cannot be accepted because it is not reversible GETCBDIHED: none found for old Any hints for solving this problem are greatly appreciated. Best regards, Niels Hansen |
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From: Niels H. <n.h...@tu...> - 2007-02-06 16:58:31
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Dear all, can someone provide an input file or give some advice on how to prepare the towhee_input file for doing a Gibbs simulation with TraPPE Benzene? Thank you very much, Niels |