[gmx-users] RE: Does Gromacs support CHARMM force field now?

Pär Bjelkmar 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.

Pär Bjelkmar
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