Sage 2.2.1

This release adds openff-2.2.1.offxml and openff_unconstrained-2.2.1.offxml, Sage 2.2.1, which is identical to the Sage 2.2.1 release candidate. Compared to Sage 2.2.0, it fixes some linear angles to stay at 180 degrees. 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.

Sage 2.2.1 Release Candidate 1

The new force field files in this release are from 2.2.1-rc1 tag of the Sage-2.2.1 repo.

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.

Sage 2.2.0

This release adds openff-2.2.0.offxml and openff_unconstrained-2.2.0.offxml, Sage 2.2.0, which is identical to the Sage 2.2.0 release candidate. Compared to Sage 2.1.0, it 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. Attached to that release is the release tarball, Source code, which is a static snapshot of all the code and data used to fit and benchmark the force field. The fitting process should be reproducible from this snapshot. The openff-2.2.0.offxml force field released here is identical to the file in that repo.

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.

Sage 2.2.0 Release Candidate 1

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.

Sage 2.1.1

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.

Adding more water models

This release adds the TIP4P-EW, TIP5P, and SPC/E water models. There are also some minor code changes to ensure compatibility with Python 3.12

What's Changed

• Bump codecov/codecov-action from 3 to 4 by @dependabot in #81
• Bump actions/checkout from 3 to 4 by @dependabot in #80
• Revert "Bump codecov/codecov-action from 3 to 4" by @j-wags in #82
• Remove use of pkg_resources by @mattwthompson in #78
• Test virtual site weights in water models by @mattwthompson in #87
• Add TIP4P-EW by @mattwthompson in #76
• Add SPC/E by @mattwthompson in #75
• Add TIP5P by @mattwthompson in #85
• Update versioneer setup by @mattwthompson in #91
• Remove more uses of pkg_resources by @mattwthompson in #90
• Update virtual site-related tests by @mattwthompson in #92
• Update setup.py by @mattwthompson in #88
• Uniformly lint by @mattwthompson in #89
• Do not yet enforce EOF consistency by @mattwthompson in #93

Full Changelog: 2023.08.0...2023.11.0

Updating water models with vdW 0.4

This release updates water models to use version 0.4 of the vdW section of the SMIRNOFF specification.

Adding and updating water models

This release adds opc-1.0.1.offxml, standardizing the use of the string "kilocalorie_per_mole". It also adds tip3p-fb-1.1.0.offxml, which fixes a unit error in the geometric constraints and adds additional ion parameters. Finally, it adds opc3-1.0.0.offxml and tip4p_fb-1.0.0.offxml.

See docs/water-models.md for more information, and the scripts/ directory for the code to regenerate the force field files.

Sage 2.1.0

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.

OPC water model 1.0.0

This release adds our initial attempt at porting the OPC water models with associated ion parameters. See docs/water-models.md for more information, and the scripts/ directory for the code to regenerate the force field files.