Cassandra: An open source Monte Carlo package for molecular simulation.

Jindal K ShahEliseo Marin-RimoldiRyan Gotchy MullenBrian P KeeneSandip KhanAndrew S PaluchNeeraj RaiLucienne L RomanieloThomas W RoschBrian YooEdward J Maginn

Published in: Journal of computational chemistry (2017)

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.

Keyphrases

monte carlo
machine learning
primary care
healthcare
molecular dynamics simulations
deep learning
data analysis
virtual reality