Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole
Abstract
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Topics & Concepts
BespokeParametrization (atmospheric modeling)Force field (fiction)Torsion (gastropod)Scale (ratio)Computer scienceScale modelEngineeringPhysicsArtificial intelligenceMedicineAerospace engineeringBusinessAnatomyRadiative transferAdvertisingQuantum mechanicsSoftware Engineering ResearchMachine Learning in Materials ScienceSoftware Testing and Debugging Techniques