INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

Document Details

Document Type
Pub Defense Publication
Publication Date
Jul 28, 2022
Source ID
10.1021/acs.jctc.2c00204

Entities

People

  • Joseph E Subotnik
  • Maximilian F S J Menger
  • Qi Ou
  • Shirin Faraji
  • Vale Cofer-Shabica
  • Yihan Shao

Organizations

  • Air Force Office of Scientific Research
  • Division of Chemistry
  • Dutch Research Council
  • University of Groningen
  • University of Oklahoma
  • University of Pennsylvania