[gmx-users] Using external force field with GROMACS

Mark Abraham mark.j.abraham at gmail.com
Fri Jul 28 10:57:32 CEST 2017


On Fri, 28 Jul 2017 10:53 Souparno Adhikary <souparnoa91 at gmail.com> 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).

The tools will find such force field folders when they are present in your
working directory also. I forget whether such ancient versions have support
for that.

If nobody asks for a recent version of GROMACS, sysadmins are busy people
and do other things with their time. Ask them ;-)


> Souparno Adhikary,
> CHPC Lab,
> Department of Microbiology,
> University of Calcutta.
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