[gmx-users] Using external force field with GROMACS
mark.j.abraham at gmail.com
Mon Jul 31 12:12:13 CEST 2017
I don't understand your description of the problem, but you don't need to
do anything with gmxlib in order to follow my solution, so make your life
easy and do that.
On Mon, 31 Jul 2017 10:36 Souparno Adhikary <souparnoa91 at gmail.com> wrote:
> There's a new problem. Sysadmins installed the GROMACS 5.1.4 as a module in
> the cluster. We need to load it everytime we login as "module load
> gromacs-5.1.4". Now, if I mention GMXLIB path to the new forcefield files,
> the previous default installation of gromacs (4.5.6) points to it.
> How can we specifically mention GROMACS 5.1.4 to work with the new
> forcefield files?
> Souparno Adhikary,
> CHPC Lab,
> Department of Microbiology,
> University of Calcutta.
> On Fri, Jul 28, 2017 at 2:29 PM, Qinghua Liao <scorpio.liao at gmail.com>
> > Hello,
> > You can also set the variable of GMXLIB so that pdb2gmx can find the
> > 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
> >> why they are not eager to update it).
> >> Thanks,
> >> Souparno Adhikary,
> >> CHPC Lab,
> >> Department of Microbiology,
> >> University of Calcutta.
> > --
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