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Add extends
support to the NonEquilibriumCyclingProtocol
#2
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dotsdl
changed the title
Add
Add Oct 7, 2023
extends
support to the NonEquiliibriumCyclingProtocol
extends
support to the NonEquilibriumCyclingProtocol
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Using the
NonEquilibriumCyclingProtocol
, we want to be able perform chains of continuations where theProtocolDAGResult
of a singleProtocolDAG
execution can be used as the starting point for anotherProtocolDAG
by way ofNonEquilibriumCyclingProtocol.create(..., extends=<protocoldagresult>)
.This would enable more adaptive sampling of
AlchemicalNetwork
s using engines such asexorcist
oralchemiscale
, where in addition to just running more independent runs of theTransformation
, runs could also be extended at-will. In this way, it provides an orthogonal approach to increased sampling to what is currently possible. It may also make it easier to use pre-emptible compute resources with less waste, allowing for shorter individualProtocolDAG
executions when many can be chained together efficiently.The text was updated successfully, but these errors were encountered: