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Direct MD (on-the-fly) flux/rate in OpenPathSampling

Posted on June 5, 2017 at 8:03 am.

Written by Ana Catarina Fernandes Mendonça

This module, based on OpenPathSampling, calculates the flux out of a state and through an interface, or the rate of the transition between two states, while running a trajectory. For more information check the module documentation here.

 

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Tags: classical MD, modules of the month, pilot-project-binding-kinetics

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