[gmx-users] Using external force field with GROMACS

[David van der Spoel]

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.
http://www.icm.uu.se