[gmx-users] A converter for lammps to gromacs
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 28 11:05:04 CET 2014
On 2014-03-28 09:50, X Rules wrote:
> 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)
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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