[gmx-users] Force Field for Small Molecule

Wahl, David M dmwahl at eagles.usi.edu
Tue Jun 19 22:36:02 CEST 2018


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.



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