Need a way to update ThermodynamicState through the API

choderalab / openmmmcmc

A general Markov chain Monte Carlo framework for OpenMM.

MIT License

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Need a way to update ThermodynamicState through the API #5

Closed jchodera closed 8 years ago

jchodera commented 8 years ago

Right now, the thermodynamic state is fixed during an MCMCSampler run. We need a way to programmatically change this during the run, or to optionally specify a new ThermodynamicState to use in run.

https://github.com/choderalab/openmmmcmc/blob/master/openmmmcmc/mcmc.py#L524

jchodera commented 8 years ago

Implemented in #11