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RedesignScience / cvpack

Useful Collective Variables for OpenMM
https://redesignscience.github.io/cvpack/latest
MIT License
11 stars 1 forks source link

Includes a collective variable reporter for OpenMM simulations #82

Closed craabreu closed 5 months ago

craabreu commented 5 months ago

Description

This PR adds a new subpackage, Reporting, containing a new class, CollectiveVariableReporter, whose goal is to facilitate reporting CV values and effective masses during simulations.