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@j-wags j-wags released this 23 Jan 00:04
· 46 commits to main since this release
2024.01.0
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Learn about vigilant mode.

This release adds openff-2.1.1.offxml and openff_unconstrained-2.1.1.offxml, Sage 2.1.1, which has identical parameters to Sage 2.1.0 (originally released in version 2023.05.1 of the openff-forcefields package) but adds Xe van der Waals parameters from Tang, K.T., Toennies, J.P. New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems. Z Phys D - Atoms, Molecules and Clusters 1, 91–101 (1986).

The new OFFXML files in this release were created by running scripts/add_xe_vdw.py, available in the source tarball.

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 species Xe, Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The non-monoatomic parameters have been co-optimized to TIP3P water, therefore this contains parameters for TIP3P, including bond length constraints.

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