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.

Input blocks

[autocorr] [bem] [cntrl] [debug] [drf] [external] [fld] [gepol] [gofr] [hess] [image] [job] [mc] [md] [mech] [opt] [pes] [pp] [solvent]

Capabilities of DRF90

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

Recent publications

  • M. Swart, M. Güell and M. Solà
    "A multi-scale approach to spin crossover in Fe(II) compounds"
    Phys. Chem. Chem. Phys. (Multiscale Modeling issue) 2011, 13, 10449-10456: [abstract]
     
  • P.Th. van Duijnen, M. Swart and L. Jensen, "The Discrete Reaction Field approach for calculating solvent effects", Book chapter in "Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications"; Springer Series "Challenges and Advances in Computational Chemistry and Physics", Vol. 6; S. Canuto (Ed.); Springer, 2008, p. 39-102:
    [Table-Of-Contents]
     
  • M. Swart and P.Th. van Duijnen, "DRF90: a Polarizable Force Field", Molec. Simul. 2006, 32, 471-484:
    [abstract]
     
  • all relevant references

Updates

Here you will find information about updates and bugfixes.

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