[Towhee-users] How to mention ntype and nunit
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marcus_martin
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From: Mohan m. s. <mar...@gm...> - 2014-03-27 12:22:48
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Dear all,
I just started using towhee. I have pdb file for clay
structure, using the utility
I have generated towhee_coords file. In the towhee_input file, there are
some lines as shown below ,
unit ntype
1 'at '
vibration
0
improper torsion
0
unit ntype
2 'at '
vibration
0
improper torsion
0
unit ntype
3 'at '
vibration
0
improper torsion
0
unit ntype
4 'at '
vibration
0
improper torsion
0
unit ntype
5 'at '
vibration
0
improper torsion
0
unit ntype
6 'Si '
vibration
0
improper torsion
0
unit ntype
7 'Si '
My question is , do we need to manually edit this input file and specify
ntype and nunit. or else is there any easier way to do this.
Thanks,
Mohan
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