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Re: [lammps-users] Fwd: Moltemplate Execution
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Re: [lammps-users] Fwd: Moltemplate Execution

From: "R. Varsha" <varsharani.0909@...24...>
Date: Sat, 7 Oct 2017 02:18:48 +0530

Hello Axel,

I am creating data for lammps via moltemplate. Then whats the problem in this thread. And you are not responsible for moltemplate ...right? So its better that let Andrew make an answer.

R. Varsha

On Sat, Oct 7, 2017 at 2:08 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
hi guys,

i think this is becoming *very* specific and not really of interest to all of the lammps-users subscribers.
this i suggest that you please move this thread off the mailing list. especially, if you keep attaching large uncompressed files.


On Fri, Oct 6, 2017 at 4:25 PM, R. Varsha <varsharani.0909@...24...> wrote:
Dear Andrew,

I went through the first option that is to fix the issues in my pdb file. Therefore, I checked my pdb file very carefully, there are no any incorrect positions of atoms. I found the issues in file regarding atom's coordinates. I the time of processing of moltemplate, something went wrong. Thats why I got incorrect file. It is not taking correctly the atom coordinates values from pdb file.

Here I have attached my pdb file & file.
Please help me to debug the issue. I would be always thankful to you if will get correct data from moltemplate.

Thanks & Regards,

Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.