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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Allow specifying solvent model in input YAML file #1202

Closed ijpulidos closed 1 year ago

ijpulidos commented 1 year ago

Description

These changes allow the specification of the solvent model through the input YAML file for the small molecule pipeline in perses. This is intended to be used via the perses cli.

Motivation and context

Some users have expressed the desire to use different solvent models for perses simulations.

Resolves #1192

How has this been tested?

Change log

Users can now specify solvent model for simulations using the ``solvent_model`` field in the input YAML file.
ijpulidos commented 1 year ago

Note that this allows whatever Openmm's Modeller allows for solvent model, since it's being directly used by it.

mikemhenry commented 1 year ago

Can you add a quick test that uses a different solvent model with an override? It doesn't have to run more than a step

codecov[bot] commented 1 year ago

Codecov Report

Merging #1202 (e692354) into main (c99b682) will increase coverage by 0.04%. The diff coverage is 100.00%.