Chapter 23. QM/MM
Published Online: 25 APR 2002
DOI: 10.1002/0471220655.ch23
Copyright © 2001 John Wiley & Sons, Inc.
Book Title
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
Additional Information
How to Cite
Young, D. C. (2002) 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
Publication History
- Published Online: 25 APR 2002
- Published Print: 21 FEB 2001
ISBN Information
Print ISBN: 9780471333685
Online ISBN: 9780471220657
- Summary
- Chapter
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.