SYMMETRY — Symmetry conditions will be imposed.

SYMMETRY

This tells AMPAC that symmetry data defining the constraints on related bond lengths, angles and dihedrals has been defined by the user. This data section is located after the geometry section and is initiated by the string

$$ symmetry - constraints

which can be abbreviated as

$$ symm

Each symmetry definition is given on a separate line. A more complete
discussion of symmetry including
the data file structure and the symmetry functions themselves can be found in
Chapter 5, *Presenting Input to the Program*. It is now possible to utilize symmetry constraints
with Cartesian coordinates as well as internal geometry definition systems.

am1 rhf singlet t=1h truste symmetry grad bonds=all WATER WITH TWO PARTIAL CHARGED SPARKLES SPARKLES w/PARTIAL CHARGES, Na and Cl, T W/ HOURS O 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 1.000000 0 0.000000 0 0.000000 0 1 0 0 0.50 H 1.000000 1 128.300000 1 0.000000 0 1 2 0 H 1.000000 1 128.300000 1 180.000000 0 1 2 3 - 2.000000 0 128.300000 0 180.000000 0 1 3 4 -0.50 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 $$ symmetry - constraints 3, 1, 4, 3, 2, 4, 5, $$ end of extra data

Copyright © 1992-2013 Semichem, Inc. All rights reserved. |