CalcBond

NAME

CalcBond - calculate bonds between close atoms
SYNOPSIS

CalcBond expr ( 0 | 1 ) ( 0 | 1 )
DESCRIPTION

Find pairs of selected atoms that have a small distance, but are not connected by a bond. An atom pair is a candiate if the distance is less than the sum of the bond radii stored in the file:

    $MOLMOLHOME/setup/AtomRadius
Depending on the options, the command will create a report with the missing bonds, will add them to the structure, or both. Only bonds that appear in a minimal number of structures given as first argument appear in the report.

This command is useful after reading a PDB file that contains unknown residues, or a DG file with unknown residues and missing connection informations.

This command supports groups.

EXAMPLE

CalcBond 5 1 0
SEE ALSO

PathNames, ReadPdb, ReadDg, Group

DATE

960317


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