Name
SYMAVG — Average charges which should have the same value by symmetry.
Description
Both the Williams and Connolly surfaces possess a common drawback: in systems with
symmetry elements, the generated set of surface points will not be perfectly symmetric. This
is particularly evident in the example of benzene. To compensate for this problem an option is
included in the program to average charges which should have the same value by symmetry. A
simple but effective method for determining which ESP derived charges should be equivalent due
to molecular symmetry is incorporated: The absolute values of the atomic charges computed by
the standard AMPAC are compared and those which are within
10-5 charge units of each other are defined equivalent. To enable
this option use the keyword SYMAVG.
