Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework
Peter T. Cummings, Clare MCabe, Christopher R. Iacovella, Ákos Lédeczi, Eric Jankowski, Arthi Jayaraman, Jeremy C. Palmer, Edward J. Maginn, Sharon C. Glotzer, Joshua A. Anderson, J. Ilja Siepmann, Jeffrey J. Potoff, Ray A. Matsumoto, Justin Gilmer, Ryan S. DeFever, Ramanish Singh, Brad Crawford
Abstract
All data and codes are distributed via GitHub Appendix S1: Supporting Information Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Topics & Concepts
Molecular modelSoftwareComputer scienceMolecular dynamicsOpen sourceSoftware engineeringSystems engineeringEngineeringChemistryComputational chemistryProgramming languageStereochemistryChemistry and Chemical EngineeringProcess Optimization and IntegrationInnovative Microfluidic and Catalytic Techniques Innovation