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.
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.