Development and Benchmarking of Open Force Field v1.0.0the Parsley Small-Molecule Force Field

We present a methodology for defining and optimizing a general force field for classical molecular simulations, and we describe its use to derive the Open Force Field 1.0.0 small-molecule force field, codenamed Parsley. Rather than using traditional atom typing, our approach is built on the SMIRKS-n...

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Bibliographic Details
Published in:	Journal of chemical theory and computation 2021-10, Vol.17 (10), p.6262-6280
Main Authors:	Qiu, Yudong, Smith, Daniel G. A, Boothroyd, Simon, Jang, Hyesu, Hahn, David F, Wagner, Jeffrey, Bannan, Caitlin C, Gokey, Trevor, Lim, Victoria T, Stern, Chaya D, Rizzi, Andrea, Tjanaka, Bryon, Tresadern, Gary, Lucas, Xavier, Shirts, Michael R, Gilson, Michael K, Chodera, John D, Bayly, Christopher I, Mobley, David L, Wang, Lee-Ping
Format:	Article
Language:	English
Subjects:	Accuracy Benchmarking Binding Computer networks Distributed processing Ecosystem Freeware Humans Ligands Molecular Conformation Molecular Mechanics Optimization Parameters Petroselinum Potential energy Quantum chemistry Source code
Online Access:	Get full text
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