Name
DISEX — Distance threshold for using two-point interaction approximation.
Description
In computing the electrostatic contribution to the solvation interaction, point charges
are grouped into segments and these segments are allowed to interact with each other. For
segments that lie close to each other, an exact summation of interactions is carried out using
all points in both segments. For segments that are separated by a distance larger than DISEX,
a two-point approximation is used in place of the exact summation. In the two-point
approximation, each segment is approximated by a single charge and these charges are allowed
to interact. As DISEX is increased, fewer points are approximated for greater accuracy but
higher computational cost. By default, DISEX is set to 2.0 Angstroms when used with COSMO and
4.0 Angstroms when used with SM5C and SM5CR.
Default value:
2.0 Angstroms with COSMO; 4.0 Angstroms with SM5C or SM5CR
