Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch

Research output: Contribution to journalArticle

459 Citations (Scopus)

Abstract

Hybrid energy methods such as QM/MM and ONIOM, that combine different levels of theory into one calculation, have been very successful in describing large systems. Geometry optimization methods can take advantage of the partitioning of these calculations into a region treated at a quantum mechanical (QM) level of theory and the larger, remaining region treated by an inexpensive method such as molecular mechanics (MM). A series of microiterations can be employed to fully optimize the MM region for each optimization step in the QM region. Cartesian coordinates are used for the MM region and are chosen so that the internal coordinates of the QM region remain constant during the microiterations. The coordinates of the MM region are augmented to permit rigid body translation and rotation of the QM region. This is essential if any atoms in the MM region are constrained, but it also improves the efficiency of unconstrained optimizations. Because of the microiterations, special care is needed for the optimization step in the QM region so that the system remains in the same local valley during the course of the optimization. The optimization methodology with microiterations, constraints, and step-size control are illustrated by calculations on bacteriorhodopsin and other systems.

Original languageEnglish
Pages (from-to)760-769
Number of pages10
JournalJournal of Computational Chemistry
Volume24
Issue number6
DOIs
Publication statusPublished - Apr 30 2003

    Fingerprint

Keywords

  • Combined methods
  • Geometry optimization
  • Hybrid methods
  • Microiterations
  • ONIOM
  • QM/MM

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this