CalcVdw

NAME

CalcVdw - find Van der Waals violations
SYNOPSIS

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

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.

This command supports groups.

EXAMPLE

CalcVdw 0.3 1 0 1 0
SEE ALSO

SelectAtom, Group, RemoveDist

DATE

960317


Reto Koradi, kor@mol.biol.ethz.ch