openmmtools
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Integrate hybrid topology factories 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 the relative
branch ).
Namely, this would minimally require migrating the HybridTopologyFactory
and the RESTCapableHybridTopologyFactory
into openmmtools.
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?
We could take https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_rfe/_rfe_utils/relative.py, make sure we merge in any new changes from Perses (I think cutoff modification hasn't been ported through yet). And then start iterating on refactoring the object model?