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Cassandra: An open source Monte Carlo package for molecular simulation.
Shah, Jindal K; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy; Keene, Brian P; Khan, Sandip; Paluch, Andrew S; Rai, Neeraj; Romanielo, Lucienne L; Rosch, Thomas W; Yoo, Brian; Maginn, Edward J.
Afiliação
  • Shah JK; School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma, 74078.
  • Marin-Rimoldi E; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556.
  • Mullen RG; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556.
  • Keene BP; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556.
  • Khan S; Department of Chemical Engineering, Indian Institute of Technology, Patna, India.
  • Paluch AS; Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, Ohio, 45056.
  • Rai N; Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, Mississippi 39762.
  • Romanielo LL; School of Chemical Engineering, Universidade Federal de Uberlândia, Brazil.
  • Rosch TW; Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899.
  • Yoo B; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556.
  • Maginn EJ; BASF Corporation, Quantum Chemistry Modeling & Formulation Research, 540 White Plains Road, Tarrytown, New York, 10591.
J Comput Chem ; 38(19): 1727-1739, 2017 07 15.
Article em En | MEDLINE | ID: mdl-28436594
ABSTRACT
Cassandra is an open source atomistic Monte Carlo software package that is effective in simulating the thermodynamic properties of fluids and solids. The different features and algorithms used in Cassandra are described, along with implementation details and theoretical underpinnings to various methods used. Benchmark and example calculations are shown, and information on how users can obtain the package and contribute to it are provided. © 2017 Wiley Periodicals, Inc.
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article