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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
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When restoring sampler states from storage, reassign velocities to appropriate temperature #1115

Open jchodera opened 5 years ago

jchodera commented 5 years ago

I'm not sure whether this fix should go in openmmtools.mcmc or here in YANK, but to avoid the issue where velocities are left at zero when sampler states are restored from disk, we should reassign velocities when restoring sampler states. Otherwise we see this behavior: image

jchodera commented 5 years ago

@andrrizzi : Were you able to address this in an openmmtools update?

andrrizzi commented 5 years ago

Not yet! I'm planning to fix this next week after my lab meeting.