Skip to content

Sage 2.1.0
Compare
Choose a tag to compare
@j-wags j-wags released this 03 May 03:26
· 112 commits to main since this release
2023.05.1
e3f40ae
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

The new force field files in this release contain identical physical parameters to those in openff-2.1.0-rc.1. For the fitting tarball, see the Assets section of the 2023.04.1 release.

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 parameters have been co-optimized to TIP3P water, therefore this contains parameters for TIP3P, including bond length constraints.

Assets 2
Loading