Enlarge Unit Cell
Add atoms outside the unit cell by different criteria.
||Molecular structure data. It must contains unit cell definition data.
|Criteria for addition
||Set the criteria used to add atoms outside the unit cell. Possible values are:
- Fixed percentage
- The unit cell is enlarged on both sides by a given percentage of the basis vector lenght.
- Within distance
- Atoms within a given distance from atoms in the unit cell are added.
- Only bonded
- Will be added atoms that have at least one bond with atoms in the unit cell.
|Enlarge a (or b or c)
||Percentage of the corresponding basis vector that is added to the two opposite sides of the unit cell. The percentage is restricted in the
interval 0 .. 50%. Those controls are active only when the "Fixed percentage" criteria is selected.
||Allowable distance from any atom inside the unit cell for an atom to be added to the enlarged unit cell. The distance is restricted in the
interval 0 .. 5.0. This control is active only when the "Within distance" criteria is selected.
||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.