Cassandra: An open source Monte Carlo package for molecular simulation

Jindal K Shah; Eliseo Marin-Rimoldi; Ryan Gotchy Mullen; Brian P Keene; Sandip Khan; Andrew S Paluch; Neeraj Rai; Lucienne L Romanielo; Thomas W Rosch; Brian Yoo; Edward J Maginn

doi:10.1002/jcc.24807

Cassandra: An open source Monte Carlo package for molecular simulation

J Comput Chem. 2017 Jul 15;38(19):1727-1739. doi: 10.1002/jcc.24807. Epub 2017 Apr 24.

Authors

Affiliations

¹ School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma, 74078.
² Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, 46556.
³ Department of Chemical Engineering, Indian Institute of Technology, Patna, India.
⁴ Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, Ohio, 45056.
⁵ Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, Mississippi 39762.
⁶ School of Chemical Engineering, Universidade Federal de Uberlândia, Brazil.
⁷ Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899.
⁸ BASF Corporation, Quantum Chemistry Modeling & Formulation Research, 540 White Plains Road, Tarrytown, New York, 10591.

PMID: 28436594
DOI: 10.1002/jcc.24807

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.

Keywords: Monte Carlo; atomistic simulation; molecular modeling; open source software; thermodynamics.

Publication types

News
Research Support, U.S. Gov't, Non-P.H.S.