Development and benchmarking of Open Force Field 2.0.0---the Sage small molecule force field

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
Journal of Chemical Theory and Computation 19:3251, 2023 [DOI] [chemRxiv] [GitHub] [examples]

We present a new generation of small molecule force field for molecular design from the Open Force Field Initiative fit to both quantum chemical and experimental liquid mixture data