Chapter 23. QM/MM

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch23

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

How to Cite

Young, D. C. (2001) QM/MM, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch23

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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Keywords:

  • nonautomated procedures;
  • partitioning of energy;
  • energy subtraction techniques;
  • self consistent methods;
  • truncation of the QM region;
  • region partitioning;
  • optimization;
  • incorporating QM terms in force fields;
  • polarization;
  • solvent reorientation;
  • boundary terms;
  • IMOMM;
  • ONIOM

Summary

Chapter twenty-three is devoted to discussion of problems involved in the use of QM/MM techniques.