physical_validation
stable

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
physical_validation
  • »
  • Python Module Index

Python Module Index

p
 
p
- physical_validation
    physical_validation.data.ensemble_data
    physical_validation.data.flatfile_parser
    physical_validation.data.gromacs_parser
    physical_validation.data.observable_data
    physical_validation.data.parser
    physical_validation.data.simulation_data
    physical_validation.data.system_data
    physical_validation.data.trajectory_data
    physical_validation.data.unit_data
    physical_validation.ensemble
    physical_validation.integrator
    physical_validation.kinetic_energy
    physical_validation.util.ensemble
    physical_validation.util.error
    physical_validation.util.gromacs_interface
    physical_validation.util.integrator
    physical_validation.util.kinetic_energy
    physical_validation.util.plot
    physical_validation.util.trajectory

© Copyright 2017-2022, Pascal T. Merz, Michael R. Shirts. Revision eba7ad27.

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