[gmx-users] Custom forcefield tutorial?
jalemkul at vt.edu
Fri Mar 18 12:41:36 CET 2016
On 3/18/16 6:30 AM, Michał Kadlof wrote:
> I would like to perform some simulations with my own simple forcefield.
> Just a chain of beads, with Lenard-Jones, some harmonic and angle potential, and play with it's parameters.
> I don't want to write all the computing part from the scratch. I rather to use Gromacs (if it is possible?), especially that MPI and GPU support is expected here.
> I didn't find any suitable documentation or tutorial for this purposes.
> Can you help me with this issue or give some advice?
Chapter 5 of the manual describes the force field format. If you're only
dealing with LJ, bonds, and angles, it should be quite straightforward to write
the force field files.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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