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

preprint
submitted on 14.10.2020 and posted on 15.10.2020 by Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang
We describe the structure and optimization of the Open Force Field 1.0.0 small molecule force field, code-named Parsley. Parsley uses the SMIRKS-native Open Force Field (SMIRNOFF) parameter assignment formalism in which parameter types are assigned directly by chemical perception, in contrast to traditional atom type-based approaches. This method provides a natural means to incorporate increasingly diverse chemistry without needlessly increasing force field complexity. In this work, we present essentially a full optimization of the valence parameters in the force field. The optimization was carried out with the ForceBalance tool and was informed by reference quantum chemical data that include torsion potential energy profiles, optimized gas-phase structures, and vibrational frequencies. These data were computed and are maintained with QCArchive, an open-source and freely available distributed computing and database software ecosystem. Tests of the resulting force field against compounds and data types outside the training set show improvements in optimized geometries and conformational energetics and demonstrate that Parsley's accuracy for liquid properties is similar to that of other general force fields.

Funding

NIH GM061300

NSF CHE-1738975

NIH GM132386

NSF ACI-1547580

ACS PRF 58158-DNI6

History

Email Address of Submitting Author

mgilson@health.ucsd.edu

Institution

UC San Diego

Country

USA

ORCID For Submitting Author

0000-0002-3375-1738

Declaration of Conflict of Interest

MKG has an equity interest in and is a cofounder and scientific advisor of VeraChem LLC. DLM is a current member of the Scientific Advisory Board of OpenEye Scientific Software and an Open 548 Science Fellow for Silicon Therapeutics. MRS is an Open Science Fellow for Silicon Therapeutics. JDC is a current member of the Scientific Advisory Board of OpenEye Scientific Software and scientific 544 consultant to Foresite Labs.

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