Skip to content

Sage 2.2.0 Release Candidate 1
Compare
Choose a tag to compare
@mattwthompson mattwthompson released this 07 Mar 20:56
· 40 commits to main since this release
2024.03.0
1b6af6b
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Learn about vigilant mode.

This release adds openff-2.2.0-rc1.offxml and openff_unconstrained-2.2.0-rc1.offxml, Sage 2.2.0 Release Candidate 1, which modifies some small ring internal angles and remedies issues with sulfamide geometries. Code, environments, and data used to fit this force field can be found here.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-. The parameters have been co-optimized to TIP3P water, therefore this force field also contains parameters for TIP3P, including bond length constraints.

Assets 2
Loading