VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Sep 02 2013 - 11:13:31 CDT

On Mon, Sep 2, 2013 at 5:17 PM, Oliver Schillinger
<o.rusche_at_fz-juelich.de> wrote:
> Hi,
>
> I have a TCL script that loads two molecules and manipulates their
> coordinates.
> Now I would like to write all atoms from one molID together with one residue
> from the other molID to a PDB file using psfgen's writepdb function.
> My first idea was to use atomselect, but that works only with one mol ID.
> Of course I could write two files and combine them afterwards, but that is
> the ugly solution.
>
> My programming and scripting skills are beyond the amateur level in general,
> but I am fairly new to TCL. It does not seem that it will become my
> favourite scripting language anytime soon.
>
> I would appreciate any suggestions.

you can do the combining of the two molecules also from inside VMD
with Tcl scripting. please check this out:

https://sites.google.com/site/akohlmey/software/topotools/topotools---documentation#TOC-mergemols-list-of-molecule-ids-

axel.

>
> Cheers,
> Oliver
>
> --
> Oliver Schillinger
> Master's student
>
> Forschungszentrum Juelich GmbH
> 52425 Juelich | Germany
>
> Building 5.8v, Room 3010
> Phone: 02461-61-9532
>
> Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
> Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher
> Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender),
> Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
> Prof. Dr. Sebastian M. Schmidt 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.