CalcDist

NAME

CalcDist - find short distances between atoms
SYNOPSIS

CalcDist expr expr expr
    ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 )
DESCRIPTION

Find pairs of selected atoms that have a distance smaller than the one given as first argument, but are not connected over one or two bonds.

Distances between residues that are closer in sequence than given by the second arument are not considered.

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

The second option determines whether a report with short distances is created.

The third option determines whether a peak list (XEASY format) containing expected NOESY peaks is created. Only distances between atoms where the chemical shift is known (see ReadShift) lead to an entry in the peak list.

The fourth option determines whether the found distances are added to the display as upper distance limits.

Only distances that appear in a minimal number of structures given as third argument appear in the report and peak list.

This command supports groups.

EXAMPLE

CalcDist 3.5 4 5 0 1 0 0
SEE ALSO

SelectAtom, Group, ReadShift, RemoveDist

DATE

960317


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