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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Migrate Nonequilibrium cycling protocol from perses #1

Closed ijpulidos closed 9 months ago

ijpulidos commented 10 months ago

We want to migrate the protocl written for nonequilibrium cycling in perses to this repo and make it work with the OpenmmTools and OpenFE toolkits.

The idea is to have this protocol to depend on the same utils that are used in the openfe protocol (repex).

Current implementation lives in https://github.com/choderalab/perses/blob/protocol-neqcyc/perses/protocols/nonequilibrium_cycling.py