Module rees

Entropic sampling using a replica exchange approach

The entropic sampling itself is identical to the one from this module with the difference being, that there will be replica exchanges between neighboring intervals (and if you have multiple walker in an interval, they can exchange states as well)

This is intended to improve the sampling of difficult “energy landscapes”

Structs

ReesWalker

Walker for Replica exchange entropic sampling

ReplicaExchangeEntropicSampling

Struct used for entropic sampling with replica exchanges

Functions

merged_log10_prob_rees

Merge probability density of multiple rees simulations

merged_log_prob_ignore

Merge probability density of multiple rees simulations

merged_log_prob_rees

Merge probability density of multiple rees simulations

Type Aliases

Rees

Short for ReplicaExchangeEntropicSampling