Re: [PyMOL] Script: Loading gromacs ndx files into pymol

Hi Martin,

Now why didn't I ever think of that? So simple... In the .pymolrc you can add:

import os
/def gro( fnm ):\
    os.system("editconf -f %s -o /tmp/tmp.pdb" % fnm )\
    cmd.load( "/tmp/tmp.pdb", fnm[:-4] )
cmd.extend( "gro", gro )

And it will do what you want...

Cheers,

Tsjerk

On Wed, May 28, 2008 at 11:21 AM, Martin Höfling <mar...@gm...> wrote:
> Hi all,
>
> here's a small script that allows loading of a gromacs index file into pymol.
> The corresponding molecule has to be loaded with preserved atom order.
>
> I have also a question/feature request concerning the "load" operation: Is it
> possible to register e.g. this script, to handle loading of .ndx files. This
> would in particular be nice to load .gro files with a small script calling
> editconf -f toload.gro -o /tmp/loadme.pdb and then loading the pdb.
>
> Did I miss that option or doesn't it exist (at the moment)?
>
> Best
>        Martin
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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