DRF90: a polarizable force field

M. Swart*, P. Th. van Duijnen

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

52 Citations (Scopus)

Abstract

The direct reaction field (DRF) approach has proven to be a useful tool to investigate the influence of solvents on the quantum/classical behaviour of solute molecules. In this paper, we report the latest extension of this DRF approach, which consists of the gradient of the completely classical energy expressions of this otherwise QM/MM method. They can be used in (completely classical) molecular dynamics (MD) simulations and geometry optimizations, that can be followed by a number of single point QM/MM calculations on configurations obtained in these simulations/optimizations. We report all energy and gradient expressions, and results for a number of interesting (model) systems. They include geometry optimization of the benzene dimer as well as MD simulations of some solvents. The most stable configuration for the benzene dimer is shown to be the parallel-displaced form, which is slightly more stable (0.3 kcal/mol) than the T-shaped dimer.

Original languageEnglish
Pages (from-to)471-484
Number of pages14
JournalMolecular Simulation
Volume32
Issue number6
DOIs
Publication statusPublished - 15-May-2006

Keywords

  • polarizability
  • force field
  • geometry optimization
  • molecular dynamics simulations
  • POTENTIAL-ENERGY SURFACE
  • BENZENE DIMER
  • QUANTUM-CHEMISTRY
  • ELECTROSTATIC POTENTIALS
  • CHARGE SEPARATION
  • EXCITED-STATES
  • ACTIVE-SITE
  • MODEL
  • DYNAMICS
  • APPROXIMATION

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