openforcefield/openff-forcefields: Version 2.0.0-rc.2 "Sage" Release Candidate
- 1. @openforcefield
- 2. @quansight
Description
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.
Files
openforcefield/openff-forcefields-2.0.0-rc.2.zip
Files
(326.9 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openff-forcefields/tree/2.0.0-rc.2 (URL)