LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Fwd: Moltemplate Execution
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Fwd: Moltemplate Execution

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 6 Oct 2017 16:38:58 -0400

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.