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Published August 18, 2021 | Version 2.0.0
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openforcefield/openff-forcefields: Version 2.0.0 "Sage"

  • 1. @openforcefield
  • 2. @quansight

Description

This force field is identical to 2.0.0-rc.2 Sage except that:

  • The parameter IDs have been renumbered to be sequential in all sections (for example, t70d is now t79). For more information see https://github.com/openforcefield/openff-sage/pull/1
  • The openff_unconstrained-2.0.0.offxml file has had TIP3P geometry constraints added, but all other hydrogen bonds remain unconstrained.
  • Formatting cleanup and cosmetic changes

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.

Files

openforcefield/openff-forcefields-2.0.0.zip

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Additional details