CalcVdw

CalcVdw - find Van der Waals violations

CalcVdw expr expr ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 )

Find pairs of selected atoms with Van der Waals violations larger than the cutoff given as first argument.

The first option determines whether violations within structures or violations between atoms of different structures are desired.

Depending on the other two options, the command will create a report with the violations, will add them to the display as lower distance limits, or both. Only violations that occur in a minimal number of structures given as third argument appear in the report.

In the report produced by this command, a table of violations will be created for each set of molecules with the same structure. A '+' sign indicates that the violation is present in the molecule corresponding to the column, a '*' marks the largest of these violations. The '+' sign is replaced by a '5' for molecules 5, 15, 25, ... and by a '0' for molecules 10, 20, 30, ...

This command supports groups.

EXAMPLE

CalcVdw 0.3 1 0 1 0

SelectAtom, Group, RemoveDist

DATE

981101