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0.18.0 - Added multistate samplers

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@jchodera jchodera released this 14 Mar 03:23
0.18.0
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Learn about vigilant mode.

Add a number of classes that can use MCMC to sample from multiple thermodynamic states:

  • MultiStateSampler: sample independently from multiple thermodynamic states
  • ReplicaExchangeSampler: replica exchange among thermodynamic states
  • SAMSSampler: self-adjusted mixture sampling (SAMS) sampling

All samplers can use MPI via the mpiplus package.

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