akoh... at gmail.com
Wed Aug 27 21:03:02 CEST 2008
On Aug 27, 11:47 am, Laino Teodoro <teodor... at gmail.com> wrote:
> Ciao Ewald,
> gmx2gromos is not part of the cp2k distribution. Have no idea how those
> files where created (maybe one of the guy that did it will reply here
> with more informations). Anyway since you want to use GROMOS FF calculations
gmx2gromos was started by me when i was still in bochum
with the intent to use gromacs tools to build OPLS/AA
topologies for qm/mm and then run them with CPMD, which
requires gromos format topology files.
> if you already have them you should not need any additional file or
> If you don't have them please refer to the GROMOS website..
please note that the format in cp2k (and cpmd) corresponds to
the gromos 96 file format. a minimal and reverse engineered
description is also in the qm/mm section of the cpmd manual.
perhaps somebody near you has an old gromos documentation
collecting dust on a shelf.
> or to the GROMACS website (maybe there you will find also information
> how to convert the two formats one in the other).
nope. since the gromacs tpr file is binary, you need to use
gromacs library functions to access to contents and convert them
to gromos. reading the gromos documentation is the better way.
that being said, you don't need to write gromos format topologies
to use the gromos force field. you just need the parameters and a
topology file in a format that is readable by cp2k.
> On 27 Aug 2008, at 17:36, Ewald Pauwels wrote:
> > I get the feeling that these files were somehow converted from gromacs
> > format. Is this program (or another conversion utility) available
> > somewhere? Or, alternatively, is it described how the G96 topology and
> > connectivity should be structured?
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