[gmx-users] RE: Does Gromacs support CHARMM force field now?
Mark.Abraham at anu.edu.au
Wed Nov 11 22:20:48 CET 2009
Pär Bjelkmar wrote:
>> 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,
git actually no longer has anything relevant - Erik took out the files
late last month.
> 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.
> Pär Bjelkmar
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