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NNP/MM is a hybrid simulation method combining neural network potentials (NNP) and molecular mechanics (MM). NNP can model the molecular interactions more accurately than the conventional force fields in MM, but it still is not as fast as MM. Thus, only the important part of a molecular system is simulated with NNP, while the rest part is using MM.
(1) Is this relevant to Folding?
(2) Will it be incorporated in some future OpenMM version?
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John Chodera wrote:We are working on it! Once OpenMM 8 is released, we will be able to integrate NNP/MM (or QML/MM, whatever you want to call it) into core22! We’re just working out the final packaging / library issues right now. Practically speaking, it’s just a matter of pulling in the plugins to the core22 build once we’ve released OpenMM 8 and friends. So yes, it’s on our roadmap, coming shortly after OpenMM 8 release.
Folding@Home beta tester since 2002. Folding Forum moderator since July 2008.
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