CalcDist

CalcDist - find short distances between atoms

CalcDist expr expr expr
    ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 )
    [ name ] [ name ]

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.

The optional last two arguments give the names of two properties, only pairs where the first atom has the first of these properties and the second atom has the second one are considered. The default corresponds to pairs where both atoms are selected.

In the report produced by this command, a table of distances will be created for each set of molecules with the same structure. A '+' sign indicates that the short distance is present in the molecule corresponding to the column, a '*' marks the smallest of these distances. 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

CalcDist 3.5 4 5 0 1 0 0

SelectAtom, Group, ReadShift, RemoveDist

DATE

981101