Published May 3, 2023
| Version 2023.05.1
Software
Open
openforcefield/openff-forcefields
Creators
- 1. Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA
- 2. Department of Chemistry, University of California Irvine, Irvine, CA, USA
- 3. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA
- 4. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom
- 5. Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA
- 6. Department of Chemistry, University of California Davis, Davis, CA, USA
- 7. OpenEye Scientific Software, Santa Fe, NM, USA
Description
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.
Files
openforcefield/openff-forcefields-2023.05.1.zip
Files
(418.1 kB)
| Name | Size | Download all |
|---|---|---|
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md5:2417fb59c9209b3be51d078b499fe881
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418.1 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openff-forcefields/tree/2023.05.1 (URL)