Re: lammps input data file

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Apr 06 2009 - 08:36:26 CDT

On Mon, 2009-04-06 at 10:44 +0800, accomp lin wrote:

dear jiaqi,

your best bet is currently to use the ch2lmp scripts in
the lammps tools directory. you need to have the full original
charmm forcefield distribution to use it. i've been using them
successfully. all you have to do is to follow the naming conventions
listed in the docs and the beginning of the script.

my scripts are part of the latest alpha versions of VMD (topotools
package) and they should be able to generate the lammps format
data file, but they currently lack the conversion of the forcefield
parameters. that is only implemented for the CMM coarse grain
model, which has currently the highest priority for me. ;-).

i'd be happy to help people that want to write front or backends
for other simulation packages. the scripts as they are written try
to be very generic and are meant to be a complement to psfgen, i.e.
allow tweaks that are difficult to do in psfgen, but on the other hand
try not to duplicate functionality where psfgen works very well.

cheers,
   axel.

> Dear Axel
>
>
> In one of your replys you wrote "
>
> i'm currently working on additional scripts on top of
> that to import or export this information from/to external
> files, e.g. lammps data files (this is what our group needs). "
>
> And I just need to convert NAMD .pdb and .psf file into lammps .data
> file. If you haven't finish that script, can you tell me that is
> there any easy way to do such a transform instead of editing it in
> txt?
>
>
> Thanks
>
> regards
> Jiaqi.
>
>
>
>
>
> ______________________________________________________________________
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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