Protein mutation support in Neq Cycling Setup Unit #106
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These changes aim to add support to be able to perform protein mutations in the current
SetupUnit
that theNonEquilibriumCyclingProtocol
uses.This mostly implies making sure that the alchemical component is now not assumed to be a
SmallMoleculeComponent
but also aProteinComponent
.Utility functions for achieving such purpose were written or modified accordingly. Someof these changes were needed to be made on the
openfe
side of things, since we have not yet decided on migrating them tofeflow
(this code base).