Software Open Access
Jeff Wagner; Matt Thompson; David Dotson; hyejang; SimonBoothroyd; Jaime Rodríguez-Guerra
This major release candidate is identical to
v2.0.0-rc.1 Sage except that the
angle value for
a16 has been changed to
180.0 * degree, as the previous value of
183 * degree causes geometry optimizers to fail to converge.
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.
Provided that early use of this force field shows no major deficiencies, this may be promoted to the full Sage release.