Published September 12, 2024
| Version 2024.09.0
Software
Open
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-2.2.1.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.
Files
openforcefield/openff-forcefields-2024.09.0.zip
Files
(587.7 kB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/openforcefield/openff-forcefields/tree/2024.09.0 (URL)