openforcefield/openff-forcefields
Creators
- 1. Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA
- 2. Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA
- 3. Department of Chemistry, University of California Irvine, Irvine, CA, USA
- 4. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA
- 5. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom
- 6. Open Free Energy, Open Molecular Software Foundation, Davis, CA, USA
- 7. Department of Chemistry, University of California Davis, Davis, CA, USA
- 8. OpenEye Scientific Software, Santa Fe, NM, USA
Description
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.
Files
openforcefield/openff-forcefields-2024.04.0.zip
Files
(537.7 kB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/openforcefield/openff-forcefields/tree/2024.04.0 (URL)