VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Nov 01 2017 - 17:38:50 CDT

On Wed, Nov 1, 2017 at 5:34 PM, Vaidyanathan Sethuraman <vsethura_at_umn.edu>
wrote:

> Hi VMD/LAMMPS users
>
> I am trying to use topotools in VMD. Problem I am trying to resolve is as
> follows. Please let me know if there is an easier way as well. I have a
> LAMMPS datafile with atom IDs and bond list with bond data. I need the
> angle and dihedral list.
>
> So I use
> topo readlammpsdata filename full
> topo guessangles
> topo guessdihedrals
> topo writelammpsdata newfilename full
>
> This works perfectly except that when the number of atomtypes is greater
> than 10, it automatically renumbers the atomtypes . How can I stop that ?
> In a nutshell can I keep the atomtypes not to change while rewriting LAMMPS
> datafile.
>

which version of topotools is this with?
can you post a minimal example file where this happens?​

​axel.​

> I tried going through mailing list. It would be great if you could point
> out had it been discussed and I missed it .
>
> PS: I sent the same email yesterday , but did not see the email in the
> mailing list. Please excuse if this is a replicate.
>
> Thanks in advance
>
> Vaidyanathan M S
> 

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