Remove Border Atoms
Removes atoms that have bonds with atoms outside the unit cell. This is needed to normalize the coordination
computation for a structure.
||Molecular structure data. It must contains unit cell definition data.
||Enable computation of H bonds.
||Ignore the maximum number of bonds for each atom.
|Bonding Range Adjustment
||Percentage of variation of the maximum distance between atoms to form a
|H Bonding Range Adjustment
||Percentage of variation of the maximum distance between H and an
atom to form a bond.
|H Bond Max Distance
||Maximum lenght of an H bond.
|H Bond Max Angle
||Maximum angle HXY (in X__H..Y where .. is the H bond) to form an H bond.
||Molecular structure data with border atoms removed.