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REST max temperature from CLI

Open ijpulidos opened this issue 1 year ago • 2 comments

Currently perses REST capabilities are not being used in the small molecule pipeline from CLI. One quick way to do this is passing a configuration option from the YAML file to be used as t_max when setting up the sampler in https://github.com/choderalab/perses/blob/53c61b8bfddd6f815d2e4523af5d8c77eba030d8/perses/app/setup_relative_calculation.py#L698

This would allow sampling using REST in the small molecule pipeline, which might be something that we would like to have and experiment with in the near future.

ijpulidos avatar May 18 '23 20:05 ijpulidos

We should do the same validation as we do with the other parameters here https://github.com/choderalab/perses/blob/53c61b8bfddd6f815d2e4523af5d8c77eba030d8/perses/app/setup_relative_calculation.py#L1076

ijpulidos avatar May 25 '23 19:05 ijpulidos

We can write a test that checks that the rest lambda values are changing (and between 0 and 1) when we use T_max != 300 K. We can do this by checking state.lambda_rest_bonds where state is one of the non-endstate thermodynamic states (i.e. a state with lambda > 0 or < 1)..

zhang-ivy avatar May 26 '23 20:05 zhang-ivy