DISEX — Distance threshold for using two-point interaction approximation.
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.
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