Quantum Mechanically Augmented Molecular Force Fields

Q-Force is a software package for deriving all-atom force fields from quantum mechanical calculations in an automated manner.

If you use Q-Force, please cite:

Sami, S.; Menger, M. F. S. J.; Faraji, S.; Broer, R.; Havenith, R. W. A., Q-Force: Quantum Mechanically Augmented Molecular Force Fields. Journal of Chemical Theory and Computation 2021, 17 (8), 4946-4960.

Documentation

• Installation
  • With pip
  • From GitHub
• Method
• Usage
  • 1) Creating the initial QM input
  • 2) Treating the flexible dihedrals
  • 3) Creating the force field
  • 4) Output
• Examples
  • Default settings
  • Custom settings
  • Choosing the QM software
• Options