physical_validation
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User guide:

  • Introduction
  • Installation
  • Simulation data
  • Kinetic energy validation
  • Ensemble validation
  • Integrator Validation

Examples:

  • Kinetic energy distribution
  • Ensemble check
  • Kinetic energy equipartition
  • Integrator validation
  • Check ensemble of OpenMM temperature replica exchange simulations

Data format and parsers:

  • Creation of SimulationData objects
  • Data contained in SimulationData objects

Package reference:

  • physical_validation package
  • physical_validation.data subpackage
  • physical_validation.util subpackage
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© Copyright 2017-2022, Pascal T. Merz, Michael R. Shirts. Revision 5b09945c.

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