Supporting Information: Toward learned chemical perception of force field typing rules

Authors

Zanette, Camila

Bannan, Caitlin C.

Bayly, Christopher I.

Fass, Josh

4 more author(s)...

Description

Summary from Dryad: "Abstract: The Open Force Field Initiative seeks to to automate force field development in order to advance force fields and improve accuracy (openforcefield.org). An important part of this effort includes automating the determination of chemical perception --- that is, the way force field parameters are assigned to a molecule based on chemical environment. We developed a novel...

Subject

Molecular Dynamics Simulation

Monte Carlo Method

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