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Theoretical Chemistry Accounts

, Volume 115, Issue 2–3, pp 77–85 | Cite as

Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

  • Bernd M. Rode
  • Thomas S. Hofer
  • Bernhard R. Randolf
  • Christian F. Schwenk
  • Demetrios Xenides
  • Viwat Vchirawongkwin
Regular Article

Abstract

A new formalism for quantum mechanical / molecular mechanical (QM/MM) dynamics of chemical species in solution has been developed, which does not require the construction of any other potential functions except those for solvent–solvent interactions, maintains all the advantages of large simulation boxes and ensures the accuracy of ab initio quantum mechanics for all forces acting in the chemically most relevant region. Interactions between solute and more distant solvent molecules are incorporated by a dynamically adjusted force field corresponding to the actual molecular configuration of the simulated system and charges derived from the electron distribution in the solvate. The new formalism has been tested with some examples of hydrated ions, for which accurate conventional ab initio QM/MM simulations have been previously performed, and the comparison shows equivalence and in some aspects superiority of the new method. As this simulation procedure does not require any tedious construction of two-and three-body interaction potentials inherent to conventional QM/MM approaches, it opens the straightforward access to ab initio molecular dynamics simulations of any kind of solutes, such as metal complexes and other composite species in solution.

Keywords

Molecular Dynamic Simulation Chem Phys Radial Distribution Function Smoothing Function Average Coordination Number 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  • Bernd M. Rode
    • 1
  • Thomas S. Hofer
    • 1
  • Bernhard R. Randolf
    • 1
  • Christian F. Schwenk
    • 1
  • Demetrios Xenides
    • 1
  • Viwat Vchirawongkwin
    • 1
  1. 1.Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical ChemistryUniversity of InnsbruckInnsbruckAustria

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