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physics.comp-ph2020
Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)
Matthew W. Thompson, Justin B. Gilmer, Ray A. Matsumoto +6
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations…
physics.comp-ph2018
Formalizing Atom-typing and the Dissemination of Force Fields with Foyer
Christoph Klein, Andrew Z. Summers, Matthew W. Thompson +5
A key component to enhancing reproducibility in the molecular simulation community is reducing ambiguity in the parameterization of molecular models. Ambiguity in molecular models…