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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 6 Oct 2017 16:52:14 -0400



On Fri, Oct 6, 2017 at 4:48 PM, R. Varsha <varsharani.0909@...24...> wrote:
Hello Axel,

I am creating data for lammps via moltemplate. Then whats the problem in this thread.

​the problem is that you are asking something that is very specific to you.​
 
And you are not responsible for moltemplate ...right? So its better that let Andrew make an answer.

​yes, but please note that this is the "lammps-users" mailing list and not the "moltemplate-users" mailing list.
all i am suggesting is, that you stop copying the lammps-users mailing list and especially stop polluting people's inboxes with (large) attachments, that they don't care​ about.

nothing is keeping you from e-mailing andrew directly, and since it is only his answer that you want, then it is just logical, that you should only e-mail him.

axel.

 

Thanks,
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.

thanks,
     axel.

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 system.data file regarding atom's coordinates. I think...at the time of processing of moltemplate, something went wrong. Thats why I got incorrect system.data file. It is not taking correctly the atom coordinates values from pdb file.

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

Thanks & Regards,
Varsha




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.