News
News

\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and software pages.
Polarizable force field

The DRF90 program was written for handling the classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach, a QM/MM methodology to include solvent effects on chemical reactions, or solute properties.

Capabilities of DRF90

polarizable force field • Molecular Dynamics simulations • Monte Carlo simulations • geometry optimizations • Potential Energy Surface (PES) scans

Relevant papers

10.1007/978-1-4020-8270-2_3
10.1080/08927020600631270

How to set up a job

  • ① You need to have a good description of the solute/solvent molecules as they are in the gas-phase, i.e. you need a geometry and for each atom a charge.
  • ② You need to have the macroscopic density (kg/l) as well as the molecular mass (amu), for both solute and solvent. If the density is not known, you can use rgc to get a reasonable estimate.
  • ③ Make a choice for the form of the image box.
  • ④ Use box-parameters to determine either:
    - the size of the image box from a given number of solutes/solvents
    - the number of solvents that will fit in an image box of a given size
  • ⑤ Use rgc to generate a starting configuration of randomly oriented molecules.
    [Hint: increase the size of the box slightly if rgc isn't able to put everything in the box exactly; this may happen for larger numbers of molecules; the Wall Force will make sure that during the simulation everything will stay inside the box]
  • ⑥ Perform a Molecular Dynamics simulation for ca. 20 ps to equilibrate the system, using a Wall Force to keep the molecules within the box.
  • ⑦ Perform a Molecular Dynamics simulation for ca. 50 ps for the production run, using a Wall Force to keep the molecules within the box

Input blocks

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
Image-box 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