VMD-L Mailing List

From: Vaidyanathan Sethuraman (vsethura_at_umn.edu)
Date: Wed Nov 01 2017 - 16:34:33 CDT

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.
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