[gmx-users] Force Field for Small Molecule

Quyen V. Vu vuqv.phys at gmail.com
Wed Jun 20 05:19:21 CEST 2018

I think you should recalculate charged of atoms of that molecule, the other
properties can used from GAFF
URL: https://qvu.netlify.com/#/

On Wed, Jun 20, 2018 at 3:36 AM Wahl, David M <dmwahl at eagles.usi.edu> 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.
> Thanks,
> David
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