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

Merz, Pascal T; Hsu, Wei-Tse; Thompson, Matt W; Boothroyd, Simon; Walker, Chris C; Shirts, Michael R.

Afiliação

Merz PT; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309, United States of America.
Hsu WT; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309, United States of America.
Thompson MW; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309, United States of America.
Boothroyd S; Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, London, United Kingdom.
Walker CC; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309, United States of America.
Shirts MR; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309, United States of America.

J Open Source Softw ; 7(69)2022.

Article em En | MEDLINE | ID: mdl-36337282

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article