Software Open Access
Jeff Wagner; Matt Thompson; David Dotson; hyejang; SimonBoothroyd; Jaime Rodríguez-Guerra
This force field is identical to
2.0.0-rc.2 Sage except that:
t79). For more information see https://github.com/openforcefield/openff-sage/pull/1
openff_unconstrained-2.0.0.offxmlfile has had TIP3P geometry constraints added, but all other hydrogen bonds remain unconstrained.
This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The nonbonded parameters in this force field were optimized assuming use with TIP3P water, and so TIP3P parameters are included in the force field.