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Current implementation of hybrid topology factories in perses are currently in a state that they could be integrated into openmmtools code base. Maybe an alchemy package/module that contains it (for example what has been proposed in the relative branch ).
Namely, this would minimally require migrating the HybridTopologyFactory and the RESTCapableHybridTopologyFactory into openmmtools.
The text was updated successfully, but these errors were encountered:
Following up from discussions with @jchodera on slack - how would folks feel about a first pass of just moving the base HTF class without the TopologyProposal requirements into openmmtools?
Current implementation of hybrid topology factories in perses are currently in a state that they could be integrated into openmmtools code base. Maybe an
alchemy
package/module that contains it (for example what has been proposed in therelative
branch ).Namely, this would minimally require migrating the
HybridTopologyFactory
and theRESTCapableHybridTopologyFactory
into openmmtools.The text was updated successfully, but these errors were encountered: