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

journal article Apr 24, 2017

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

Journal of Computational Chemistry Vol. 38 No. 19 pp. 1727-1739 · Wiley

View at Publisher Save 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.

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Metrics

147

Citations

69

References

Details

Published: Apr 24, 2017
Vol/Issue: 38(19)
Pages: 1727-1739
License: View

Authors

J

Jindal K. Shah

School of Chemical Engineering Oklahoma State University Stillwater Oklahoma 74078

E

Eliseo Marin‐Rimoldi

Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame Indiana 46556

R

Ryan Gotchy Mullen

Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame Indiana 46556

B

Brian P. Keene

Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame Indiana 46556

S

Sandip Khan

Department of Chemical Engineering Indian Institute of Technology, Patna India

A

Andrew S. Paluch

Department of Chemical Paper and Biomedical Engineering, Miami University Oxford Ohio 45056

N

Neeraj Rai

Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, Mississippi 39762

L

Lucienne L. Romanielo

School of Chemical Engineering Universidade Federal de Uberlândia Brazil

T

Thomas W. Rosch

Materials Measurement Laboratory National Institute of Standards and Technology Gaithersburg Maryland 20899

B

Brian Yoo

Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame Indiana 46556; BASF Corporation, Quantum Chemistry Modeling & Formulation Research 540 White Plains Road Tarrytown New York 10591

E

Edward J. Maginn

Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame Indiana 46556

Funding

National Science Foundation Award: ACI‐1339785

Air Force Office of Scientific Research Award: AFOSR FA9550‐10‐1‐0244

Cite This Article

Jindal K. Shah, Eliseo Marin‐Rimoldi, Ryan Gotchy Mullen, et al. (2017). Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry, 38(19), 1727-1739. https://doi.org/10.1002/jcc.24807

Cassandra: An open source Monte Carlo package for molecular simulation

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