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RedesignScience / cvpack

Useful Collective Variables for OpenMM
https://redesignscience.github.io/cvpack/latest
MIT License
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Adds the ability to report context parameter values #84

Closed craabreu closed 5 months ago

craabreu commented 5 months ago

Description

The PR adds a new argument to the Reporter class contruction, which enables it to report context parameter values along a simulation.