Closed mjschnie closed 6 years ago
Fixed an edge case bug for Gyrcuk Radii.
If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening.
This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).
Done...
jayponder
commented
6 years ago
Fixed an edge case bug for Gyrcuk Radii.
If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening.
This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).