[gmx-users] Using external force field with GROMACS

Qinghua Liao scorpio.liao at gmail.com
Fri Jul 28 11:02:48 CEST 2017


You can also set the variable of GMXLIB so that pdb2gmx can find the 
force field you want to use, like:
GMXLIB=/ path /charmm36m.ff


On 07/28/2017 10:53 AM, Souparno Adhikary wrote:
> Hi,
> I want to use the latest CHARMM36m force field which I downloaded from
> MacKerell group's website. I use a common HPC system and do not have an
> administrator account.
> Can you give me an idea how I can add this forcefield to the pdb2gmx
> options? We are using quite an old version of GROMACS- 4.5.6 (I don't know
> why they are not eager to update it).
> Thanks,
> Souparno Adhikary,
> CHPC Lab,
> Department of Microbiology,
> University of Calcutta.

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