Literature DB >> 28436594

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

Jindal K Shah1, Eliseo Marin-Rimoldi2, Ryan Gotchy Mullen2, Brian P Keene2, Sandip Khan3, Andrew S Paluch4, Neeraj Rai5, Lucienne L Romanielo6, Thomas W Rosch7, Brian Yoo2,8, Edward J Maginn2.   

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. © 2017 Wiley Periodicals, Inc.

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

Year:  2017        PMID： 28436594     DOI： 10.1002/jcc.24807

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  7 in total

1.  In situ investigation of water on MXene interfaces.

Authors:  Wahid Zaman; Ray A Matsumoto; Matthew W Thompson; Yu-Hsuan Liu; Yousuf Bootwala; Marm B Dixit; Slavomir Nemsak; Ethan Crumlin; Marta C Hatzell; Peter T Cummings; Kelsey B Hatzell
Journal:  Proc Natl Acad Sci U S A       Date:  2021-12-07       Impact factor: 12.779

2.  Molecular Calculation of the Critical Parameters of Classical Helium.

Authors:  Richard A Messerly; Navneeth Gokul; Andrew J Schultz; David A Kofke; Allan H Harvey
Journal:  J Chem Eng Data       Date:  2019       Impact factor: 2.694

3.  Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).

Authors:  Matthew W Thompson; Justin B Gilmer; Ray A Matsumoto; Co D Quach; Parashara Shamaprasad; Alexander H Yang; Christopher R Iacovella; Clare M Cabe; Peter T Cummings
Journal:  Mol Phys       Date:  2020-04-08       Impact factor: 1.962

4.  Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations.

Authors:  Harold W Hatch
Journal:  J Phys Chem A       Date:  2020-08-25       Impact factor: 2.781

5.  Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.

Authors:  Remco Hens; Ahmadreza Rahbari; Sebastián Caro-Ortiz; Noura Dawass; Máté Erdős; Ali Poursaeidesfahani; Hirad S Salehi; Alper T Celebi; Mahinder Ramdin; Othonas A Moultos; David Dubbeldam; Thijs J H Vlugt
Journal:  J Chem Inf Model       Date:  2020-04-21       Impact factor: 4.956

6.  Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions.

Authors:  Miguel Herranz; Daniel Martínez-Fernández; Pablo Miguel Ramos; Katerina Foteinopoulou; Nikos Ch Karayiannis; Manuel Laso
Journal:  Int J Mol Sci       Date:  2021-11-18       Impact factor: 5.923

7.  Performance-Based Screening of Porous Materials for Carbon Capture.

Authors:  Amir H Farmahini; Shreenath Krishnamurthy; Daniel Friedrich; Stefano Brandani; Lev Sarkisov
Journal:  Chem Rev       Date:  2021-08-10       Impact factor: 60.622
  7 in total

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