Formalizing Atom-typing and the Dissemination of Force Fields with Foyer

7 Dec 2018Christoph KleinAndrew Z. SummersMatthew W. ThompsonJustin GilmerClare McCabePeter T. CummingsJanos SallaiChristopher R. Iacovella

A key component to enhancing reproducibility in the molecular simulation community is reducing ambiguity in the parameterization of molecular models. Ambiguity in molecular models often stems from the dissemination of molecular force fields in a format that is not directly usable or is ambiguously documented via a non-machine readable mechanism... (read more)

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