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

Preprint English OPEN
Klein, Christoph; Summers, Andrew Z.; Thompson, Matthew W.; Gilmer, Justin; McCabe, Clare; Cummings, Peter T.; Sallai, Janos; Iacovella, Christopher R.;
(2018)
  • Subject: Physics - Computational Physics | Condensed Matter - Soft Condensed Matter

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 direc... View more
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