[gmx-users] Force Field for Small Molecule

Justin Lemkul jalemkul at vt.edu
Thu Jun 21 01:14:29 CEST 2018

On 6/19/18 4:35 PM, Wahl, David M wrote:
> Hello,
> I am working on a molecular dynamics simulation in GROMACS and am curious as to which force field will be the best to run a simulation on a small organic molecule containing carbon, nitrogen, oxygen and hydrogen.  Through some research it seems that the general Amber force field (gaff) might be the most suitable for such a molecule, although I wanted to see if anybody has some other potential suggestions.

There are plenty of general force fields, CGenFF derived from CHARMM, 
OPLS supports many species, etc. There are web servers for all of these. 
Without knowing what you're actually trying to parametrize, it's hard to 
be more specific.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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