There is a newer version of the record available.

Published January 23, 2024 | Version 2024.01.1
Software Open

openforcefield/openff-forcefields

  • 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. Department of Chemistry, University of California Davis, Davis, CA, USA
  • 7. OpenEye Scientific Software, Santa Fe, NM, USA

Description

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.

Files

openforcefield/openff-forcefields-2024.01.1.zip

Files (489.6 kB)

Name Size Download all
md5:8e00ecf417932e4290e60ea3e105e8e7
489.6 kB Preview Download

Additional details

Related works