VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Apr 07 2021 - 15:02:28 CDT

kateek,

"does not work" is a very unscientific description. there is no difference
in loading topology and geometry data in VMD from the GUI mode and text
mode (if you enable the log to console setting you can see which text mode
commands are equivalent to the GUI actions), so you have to describe in
detail what it is exactly that you are doing and how the "it does not work
properly" condition manifests itself. it would help to see the screen
output, too.

axel.

On Wed, Apr 7, 2021 at 2:10 PM Karteek K. Bejagam <karthik3327_at_gmail.com>
wrote:

> Hello VMD users,
>
> I am trying to write a tcl script for post-processing of LAMMPS MD
> trajectory.
> How can we read *residue names from psf file* and *coordinates from a
> dump file. *
>
> When I load them using VMD polymer.psf dump.lammpstrj, seems to be working
> fine and I can execute the commands in TK console.
>
> However, when I load them using text mode in a separate file, it does not
> seem to work properly. These are the commands I am using
>
> mol new polymer.psf waitfor all
> mol addfile dump.lammpstrj waitfor all
>
> Did anyone had such an issue and how can we fix this?
>
> Thanks,
> Karteek
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!rPX_7gAlPJPa921cbd1UVu-DVZS7qxSzLoL66oW1ibRJpgQ61aq76Jr84-slv10Jog$ 
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.