Chapter 4. Molecular Mechanics: Basic Theory
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch4
Copyright © 2003 John Wiley & Sons, Inc.
Book Title
Computational Chemistry Using the PC, Third Edition
Additional Information
How to Cite
Rogers, D. W. (2003) Molecular Mechanics: Basic Theory, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch4
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- molecular mechanics;
- MM;
- parameterization;
- optimization;
- minimization;
- molecular modeling;
- empirical force field;
- harmonic oscillator;
- moment of inertia
Summary
Molecular mechanics (MM) entails use of very many optimized parameters along with numerous classical equations of motion to determine the energy a molecule would have if its geometry were coincident with some model geometry. MM is an iterative technique because the initial model geometry is invariably wrong but can be improved by making small changes and recalculating the energy many, perhaps very many, times. MM is an optimization technique because MM programs are written to seek the molecular energy minimum which is the equilibrium molecular energy corresponding to the best molecular geometry obtainable from that model.