GROMOS96

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Daniel Konstantinovsky
Posts: 77
Joined: Tue Jun 11, 2019 12:21 pm

GROMOS96

Post by Daniel Konstantinovsky » Mon Oct 05, 2020 7:23 am

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
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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: GROMOS96

Post by Peter Eastman » Tue Oct 06, 2020 9:30 am

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.
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