Hello,
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
Best,
Qinghua
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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