physical_validation: A Python package to assess the physical validity of molecular simulation results.
J Open Source Softw
; 7(69)2022.
Article
em En
| MEDLINE
| ID: mdl-36337282
ABSTRACT
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Open Source Softw
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Estados Unidos