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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Lookup NU author(s): Josh HortonORCiD, Dr Daniel ColeORCiD

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

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Author(s): Boothroyd S, Behara PK, Madin OC, Hahn DF, Jang H, Gapsys V, Wagner JR, Horton JT, Dotson DL, Thompson MW, Maat J, Gokey T, Wang L-P, Cole DJ, Gilson MK, Chodera JD, Bayly CI, Shirts MR, Mobley DL

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2023

Volume: 19

Issue: 11

Pages: 3251–3275

Print publication date: 13/06/2023

Online publication date: 11/05/2023

Acceptance date: 06/04/2023

Date deposited: 12/05/2023

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.3c00039

DOI: 10.1021/acs.jctc.3c00039

Data Access Statement: All the data is made publicly available along with complete details on how to reproduce the training results at https://github.com/openforcefield/openff-sage. The released force fields can be accessed from https://github.com/openforcefield/openff-forcefields. General scripts for using the force field in molecular simulations can be found in openff-toolkit examples at https://github.com/openforcefield/openff-toolkit/tree/main/examples.

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