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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 save metadynamics CV and free energy #1

Closed apayne97 closed 2 years ago

apayne97 commented 2 years ago

I think basically just copy from Sukrit here: https://github.com/choderalab/accelerated-md/blob/main/aMD-examples/metadynamics/02.metadyn-simulation.py#L83

apayne97 commented 2 years ago

maybe use a custom reporter instead? http://docs.openmm.org/latest/userguide/application/04_advanced_sim_examples.html?highlight=reporters

apayne97 commented 2 years ago

Started here: https://github.com/choderalab/enhanced-sampling-tmem175/commit/cd96ae362e3045969c1470bbe698538f7ac6d593

ended here: https://github.com/choderalab/enhanced-sampling-tmem175/commit/f6859462bb2040992795e1083f3f4a9413a19ebc