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Related Experiment Video

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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

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

Jindal K Shah¹, Eliseo Marin-Rimoldi², Ryan Gotchy Mullen²

¹School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma, 74078.

Journal of Computational Chemistry

|April 25, 2017

Summary

Cassandra is an open-source Monte Carlo simulation package for modeling thermodynamic properties of materials. It details algorithms, implementation, and provides examples for users.

Keywords:

Monte Carlo atomistic simulation molecular modeling open source software thermodynamics

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Published on: April 12, 2019

Area of Science:

Computational physics and chemistry
Materials science and engineering

Background:

Introduction to Cassandra, an open-source atomistic Monte Carlo software package.
Focus on simulating thermodynamic properties of fluids and solids.

Discussion:

Detailed description of features and algorithms within Cassandra.
Explanation of implementation details and theoretical underpinnings.
Presentation of benchmark and example calculations.

Key Insights:

Cassandra effectively simulates thermodynamic properties.
Provides comprehensive documentation on its methods.
Offers practical examples for user application.

Outlook:

Information on obtaining the Cassandra package.
Guidelines for user contributions to the software.
Potential for broader adoption in materials simulation.