good morning, I found a github feature request discussion from 2018 where peastman and jchodera discuss incorporating GROMOS into OpenMM. Did that ever happen? What would be the easiest way to use GROMOS(96) with OpenMM? - thanks, dan
https://github.com/openmm/openmm/issues/1999
GROMOS96
- Peter Eastman
- Posts: 2588
- Joined: Thu Aug 09, 2007 1:25 pm
Re: GROMOS96
No, it hasn't been added, and based on that discussion it sounds like it uses a functional form that isn't supported by OpenMM.