[gmx-users] Using external force field with GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Fri Jul 28 10:57:12 CEST 2017

On 28/07/17 10:53, 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).
You can install gromacs yourself in your own directory. Start with that.

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

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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