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Sage 2.1.0 Release Candidate 1
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@j-wags j-wags released this 13 Apr 18:50
· 96 commits to main since this release
2023.04.1
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Learn about vigilant mode.

The new force field files in this release are adapted from fb-fit/result/optimize/force-field.offxml in release_2.1.0-rc.1.tar.gz from the Assets of this release. This tarball is a modified state of https://github.com/openforcefield/sage-2.1.0 at the time this was fit.

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 force field also contains parameters for TIP3P, including bond length constraints.

Assets 5