Re: NAMD and Gromacs

From: Hannes Loeffler (Hannes.Loeffler_at_stfc.ac.uk)
Date: Thu Sep 30 2010 - 10:26:56 CDT

On Thu, 30 Sep 2010 14:55:48 +0200
Francesco Oteri <francesco.oteri_at_gmail.com> wrote:

> If you have the latest coordinates and velocities, you need to
> convert them into .gro file that can be used as restart for gromacs.

If the topology/structure file has been created with psfgen there may
be one complication: this program has the habit of reordering atom
numbers in cystines and the C-terminus, at least in the case of
X-PLOR/CHARMM topologies. But I just see that the question has also been
answered over in the Gromacs list. Somebody has a patch to psfgen to
directly generate Gromacs topologies.

Cheers,
Hannes.

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