OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Implement NEq switching by transforming current NEq Cycling #65

Open ijpulidos opened 2 weeks ago

ijpulidos commented 2 weeks ago

There have been some interest in having a NonEquilibrium switching protocol based on what we currently have for the Cycling one. It shouldn't be that hard to re-use parts/units from the Cycling protocol and have some specific parts that would make it a Switching protocol. The main idea being that the resulting positions after each cycle would be the starting ones for the next one.

The main difference is that in Cycling you could run cycles in parallel, whereas for Switching they will be run in serial, but the sampling should be enhanced.