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physical_validation: A Python package to assess the physical validity of molecular simulation results.

Pascal T MerzWei-Tse HsuMatt W ThompsonSimon BoothroydChris C WalkerMichael R Shirts
Published in: Journal of open source software (2022)
Molecular simulations such as molecular dynamics (MD) and Monte Carlo (MC) simulations are powerful tools allowing the prediction of experimental observables in the study of systems such as proteins, membranes, and polymeric materials. The quality of predictions based on molecular simulations depend on the validity of the underlying physical assumptions. physical_validation allows users of molecular simulation programs to perform simple yet powerful tests of physical validity on their systems and setups. It can also be used by molecular simulation package developers to run representative test systems during development, increasing code correctness. The theoretical foundation of the physical validation tests were established by Merz & Shirts (2018), in which the physical_validation package was first mentioned.
Keyphrases
  • molecular dynamics
  • physical activity
  • mental health
  • monte carlo
  • density functional theory
  • single molecule
  • public health
  • drug delivery
  • quality improvement