search

shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
55 stars 19 forks source link
molecular-dynamics molecular-mechanics molecular-simulation physical-validation python

readme

GitHub Actions Test Status GitHub Actions Lint Status Documentation Status codecov
DOI DOI
MIT license

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

physical_validation is a package testing results obtained by molecular simulations for their physical validity.

Please cite

Merz PT, Shirts MR (2018) Testing for physical validity in molecular simulations. PLoS ONE 13(9): e0202764. https://doi.org/10.1371/journal.pone.0202764
Merz et al., (2022). physical_validation: A Python package to assess the physical validity of molecular simulation results. Journal of Open Source Software, 7(69), 3981, https://doi.org/10.21105/joss.03981

physical_validation incorporates the functionality of checkensemble.

This software is developed in the Shirts group at University of Colorado in Boulder.

Documentation

Please check https://physical-validation.readthedocs.io for the full reference.