PLATON Manual

Instructions preceding all calculations


These instructions will be necessary only in special situations.

ROUND (ON/OFF)

This option defines whether primary input data and derived geometrical parameter values will be rounded based on their standard deviations or not. The default setting is ON.

PARENTHESES (ON/OFF)

By default, the numerical part of an atomic label will be enclosed within parentheses.

INCLUDE El1 El2 ...

Only the elements specified in the include list will be included in the calculations.

        Example:
        INCLUDE C N O

EXCLUDE El1 El2 ...

The elements in the exclude list will be excluded from all calculations.

        Example:
        EXCLUDE H

DOAC El1 El2 ....

The elements N, O, Cl, S, F and Br are treated as potential donor/acceptor atoms for hydrogen bonding by the program. This list will be replaced by the one specified in the instruction.

        Example:
        DOAC N O

HBOND p1 p2 p3

Default criteria for hydrogen bonds are: distance between donor and acceptor atom less than the sum of their van der Waals radii + p1 ( = 0.5 angstrom); distance H to acceptor atom less than sum of corresponding van der Waals radii + p2 (= -0.12 angstrom) and angle D-H...A greater than p3 (= 100 degree). The default values may be changed with the HBOND instruction.

LSPL atom_name1 atom_name2 ..

This instruction specifies the set of atoms for which a least-squares plane should be calculated. In this way it is possible to include special planes in the following calculations that include the generation of least-squares planes for planar parts in the structure.

RING atom_name1 atom_name2 ...

Rings in the structure up to 8 membered are found automatically. This instruction provides a facility to include larger rings (up to 30 membered) in the calculations. The atoms should be specified in bonded order.

FIT atom_name1 atom_name2 ....