VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Apr 21 2004 - 13:40:22 CDT

Davide,
  I'd suggest emailing Marc Baaden and see if he has a suggestion since
he's the one that wrote the script. I don't personally know anything
about Gromacs yet, but if that doesn't pan out, the next option would be
for someone to write a real Gromacs .top reader plugin for VMD, which is
probably the best long-term solution. Marc's email is on that top2psf page
I sent previously.

  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Apr 21, 2004 at 01:04:51PM +0200, davide.ruffoni wrote:
> Hi, I'm using top2psf script. The problem is that the waters molecules inserted
> by gromacs in the topology file (.top) are not converted in the psf, thus when
> I try to merge the coordinates (coor.trr) with the topol.psf I get as error:
> incorrect number of atom. How to solve this problem?
> Thanks in advance
> Davide
>
>
>
>
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NIH Resource for Macromolecular Modeling and Bioinformatics
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