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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 11 22:20:48 CET 2009

Pär Bjelkmar wrote:
> Hi,
>> 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.
> Regards,
> Pär Bjelkmar

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