VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Apr 22 2013 - 02:29:26 CDT

Hi,
  I think you would need to ensure that the appropriate
"package require pbctools" command has been run before you try to use evaltcl.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Apr 22, 2013 at 08:39:37AM +0200, Albert wrote:
> Hello:
>
> I am trying to run pbc command in a python script:
>
>
> import sys
> from atomsel import atomsel
> from Molecule import Molecule
> from VMD import evaltcl
>
> evaltcl('pbc wrap -compound residue -center com -centersel protein -all')
>
>
> with command:
>
> vmd2 P-in.cms all.dtr -python -dispdev text -e my.py
>
>
> but it always failed with messages:
>
>
>
> Traceback (most recent call last):
> File "VMD", line 10, in <module>
> File "/soft/vmd-1.9.1.src/vmd-1.9.1/lib/vmd/scripts/python/VMD.py",
> line 92, in evaltcl
> return VMDevaltcl(args)
> ValueError: invalid command name "pbc"
>
>
> thank you very much
> Albert
> 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/