Cassandra: An open source Monte Carlo package for molecular simulation
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 24, 2017
- Source ID
- 10.1002/jcc.24807
Entities
People
- Andrew S. Paluch
- Brian P. Keene
- Brian Yoo
- Edward J. Maginn
- Eliseo Marin‐rimoldi
- Jindal K Shah
- Lucienne Lobato Romanielo
- Neeraj Rai
- Ryan Gotchy Mullen
- Sandip Khan
- Thomas W. Rosch
Organizations
- Air Force Office of Scientific Research
- BASF
- Federal University of Uberlândia
- Indian Institutes of Technology
- Miami University
- Mississippi State University
- National Science Foundation
- Oklahoma State University–Stillwater
- University of Notre Dame