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openmm / openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)
http://openmm.org
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Enable option to increase hydrogen masses without subtracting from heavy atom #185

Open jchodera opened 2 years ago

jchodera commented 2 years ago

Increasing hydrogen masses while removing mass from the parent heavy atom can cause instabilities, so we should offer an alternative (perhaps by default) where we increment the hydrogen masses without reducing the parent atom masses.

cc: https://github.com/choderalab/perses/issues/921

jchodera commented 2 years ago

Also considering whether this should just be implemented in openmm.app.ForceField directly: https://github.com/openmm/openmm/issues/3435