[gmx-users] RE: Does Gromacs support CHARMM force field now?
bjelkmar at cbr.su.se
Wed Nov 11 13:54:15 CET 2009
> I noticed that there're charmm27 force field files in Gromacs-4.0.5
> software package.
> But charmm27 force field can't be choosed in pdb2gmx. So can I use
> charmm27 force field in Gromacs now?
The files are there unofficially (that's why they're not included in
the ff.dat file) and in an old version. You could try out the charmm27
parameters with CMAP support by downloading the latest version of the
source code in git master and use the latest files, which I can
provide you with (send an e-mail to me and I'll give them to you). The
CHARMM ff (for proteins and lipids at least) will be officially
supported in upcoming Gromacs version 4.1.
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