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
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