Home > Research > Datasets > Collaborative Assessment of Molecular Geometrie...

Research

DOI

View graph of relations

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

Dataset

  • Lorenzo D’Amore (Creator)
  • David F. Hahn (Creator)
  • David L. Dotson (Creator)
  • Joshua Horton (Creator)
  • Jamshed Anwar (Creator)
  • Ian Craig (Creator)
  • Thomas Fox (Creator)
  • Alberto Gobbi (Creator)
  • Sirish Kaushik Lakkaraju (Creator)
  • Xavier Lucas (Creator)
  • Katharina Meier (Creator)
  • David L. Mobley (Creator)
  • Arjun Narayanan (Creator)
  • Christina E. M. Shindler (Creator)
  • William C. Swope (Creator)
  • Pieter J. in ’t Veld (Creator)
  • Jeffrey Wagner (Creator)
  • Bai Xue (Creator)
  • Gary J. Tresadern (Creator)

Description

OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / TDZP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters. Note: The optimization carried out with OPLS4 including both default and custom parameters was carried out using the ffld_server to include virtual site.
Date made available2022
PublisherZenodo

Contact person

Links