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choderalab / enhanced-sampling-tmem175

Repository for running and assessing enhanced sampling simulations of TMEM175
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add ability to add restraints to the starting state so that we don't explore regions of conformational space far away from either state #5

Closed apayne97 closed 2 years ago

apayne97 commented 2 years ago

RMSDForce: http://docs.openmm.org/development/api-python/generated/openmm.openmm.RMSDForce.html

openmmtools FlatBottomRestraintForce: https://openmmtools.readthedocs.io/en/stable/api/generated/openmmtools.forces.FlatBottomRestraintForce.html#openmmtools.forces.FlatBottomRestraintForce

customCV force: http://docs.openmm.org/latest/userguide/theory/03_custom_forces.html

apayne97 commented 2 years ago

Asking about how to implement this here: https://github.com/openmm/openmm/issues/3776

apayne97 commented 2 years ago

tracking in #6