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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Single-box transformations #693

Open jchodera opened 4 years ago

jchodera commented 4 years ago

When we refactor the relative alchemical factory to move it to openmmtools, we should consider allowing multiple alchemical regions to enable A->B and B->A transformations to happen with the same simulation box.

This would be especially useful for relative free energy calculations on Folding@home, where small simulations cause all sorts of issues.

jchodera commented 3 years ago

The new alchemical transformation technique may be an easy way to implement this.