The DRF90 program was written for handling the classicalonly part of the Direct (or Discrete) Reaction Field (DRF) approach, a QM/MM methodology to include solvent effects on chemical reactions, or solute properties.
polarizable force field • Molecular Dynamics simulations • Monte Carlo simulations • geometry optimizations • Potential Energy Surface (PES) scans
AutoCorrelation parameters


Boundary elements parameters


Job control parameters


General DRF parameters


External block for atomic data (coordinates, atom names, atom types, ..)


External field parameters


Gepol parameters (surface boundary elements)


Radial distribution function parameters


Hessian parameters


Imagebox parameters


Monte Carlo simulation parameters


Molecular dynamics simulation parameters


Molecular mechanics parameters


Geometry optimization parameters


Potential energy surface scan parameters


Solvent parameters

Debug parameters


Parallel processing parameters
