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Analytical Chemistry

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Theoretical and Computational Chemistry

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open source software

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4 results in Keywords: open source software

Theoretical and Computational Chemistry

Testing for Physical Validity in Molecular Simulations

Pascal T. Merz, Michael R. Shirts

Version 2 posted 24 July 2018

953

Downloads

Theoretical and Computational Chemistry

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

Version 1 posted 05 August 2021

748

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1

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Theoretical and Computational Chemistry

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

504

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Analytical Chemistry

Topino: A Graphical Tool for Quantitative Assessment of Molecular Stream Separations

Sven Kochmann, Nikita A. Ivanov, Kevin S. Lucas, Sergey Krylov

Version 2 posted 17 March 2021

629

Downloads