[gmx-users] A converter for lammps to gromacs
xrules at live.com
Fri Mar 28 13:21:48 CET 2014
Thanks for your reply David, I do want small molecules ~100 atoms or so. Can you let me know the procedure which makes it easier :)?
Have a nice weekend,
> Date: Fri, 28 Mar 2014 11:03:31 +0100
> From: spoel at xray.bmc.uu.se
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] A converter for lammps to gromacs
> On 2014-03-28 09:50, X Rules wrote:
> > Hi,
> > I am interested in switching from LAMMPS to gromacs. However, I have been trying to see if I could find a tool that could convert a lammps data file to a gromacs topology and a starting gro file which can help me setup the system. Is there something like this which exists already? or How shall I go about doing it? (I would like to avoid changing r2t, itp etc files, wherever possible)
> > Thanks,
> It depends on what kind of systems you are studying. Gromacs has support
> for biological systems, but for other things like polymers you are on
> your own. Liquids and small molecules is easier.
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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