Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters. For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with mol...

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Hauptverfasser: D'Amore, Lorenzo, Hahn, David F., Dotson, David L., Horton, Joshua, Anwar, Jamshed, Craig, Ian, Fox, Thomas, Gobbi, Alberto, Lakkaraju, Sirish Kaushik, Lucas, Xavier, Meier, Katharina, Mobley, David L., Narayanan, Arjun, Shindler, Christina E. M., Swope, William C., in 't Veld, Pieter J., Wagner, Jeffrey, Xue, Bai, Tresadern, Gary J.
Format: Dataset
Sprache:eng
Schlagworte:
benchmark
force field
open force field
openff
opls
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Zusammenfassung:OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters. For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with molecular properties of the final step of the optimization. For (2-4) the corresponding tar.gz archive contains sdf files of the final, optimized geometries. Note: The optimization carried out with both OPLS4 including default and custom parameters (4) was performed using the ffld_server to include virtual sites.
DOI:10.5281/zenodo.7544616