OpenFreeEnergy / OpenFreeEnergy/feflow
Add `num_cycle_laps` setting to `NonEquilibriumCyclingProtocol`, allowing for additional NEQ iterations within each `CycleUnit`
@ijpulidos is already working on this.
Since Dec 16, 2024.
- Dominant language
- Python
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- 20
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- 4
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Description
In some contexts, such as Folding@Home use, it may make sense to perform additional nonequilibrium cycling sampling within each CycleUnit beyond just a single equil A -> A->B -> equil B -> B->A iteration. This would enable more nonequilibrium work values to be sampled from a single CycleUnit without merely extending the number of steps of each segment within the iteration.
To achieve this, could we add a num_cycle_laps settings parameter to NonEquilibriumCyclingSettings, and have this make the PeriodicNonequilibriumIntegrator produce multiple laps of its periodic iteration?
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