Term: molecular mechanics calculation
https://doi.org/10.1351/goldbook.M03993

Definition:
An empirical calculational method intended to give estimates of structures and energies for conformations of molecules. The method is based on the assumption of 'natural' bond lengths and angles, deviation from which leads to strain, and the existence of torsional interactions and attractive and/or repulsive van der Waals and dipolar forces between non-bonded atoms. The method is also called '(empirical) force-field calculations'.

Related Terms:
1) conformations (http://doi.org/10.1351/goldbook.C01258).
2) van der waals (http://doi.org/10.1351/goldbook.V06597-1).
3) forces (http://doi.org/10.1351/goldbook.V06597-2).
4) deviation (http://doi.org/10.1351/goldbook.D01650).
5) strain (http://doi.org/10.1351/goldbook.S06037).

Source: PAC, 1994, 66, 1077. 'Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)' on page 1142 (https://doi.org/10.1351/pac199466051077)

Citation: 'molecular mechanics calculation' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.M03993

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