Preferred Label : molecular mechanics calculation;
IUPAC 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'.;
Origin ID : M03993;
See also
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'.
