CalcHbond

CalcHbond - find H-bonds

CalcHbond expr expr expr
    ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 )

Find pairs of selected atoms where the first one is a donor and the second one an acceptor for an H-bond, the distance between the two atoms is smaller than the first argument, and the angle between the line from the atom connected to the donor and the donor and the line from the atom connected to the donor and the acceptor is smaller than the second argument.

The first option determines whether H-bonds within structures or H-bonds between atoms of different structures are desired.

Depending on the other three options, the command will create a report with the H-bonds, a macro to add the H-bonds to all selected structures (can e. g. be used to add them to a mean structure later) and will add them to the display. Only H-bonds that appear in a minimal number of structures given as third argument appear in the report and the macro.

In the report produced by this command, a table of H-bonds will be created for each set of molecules with the same structure. A '+' sign indicates that the H-bond is present in the molecule corresponding to the column. 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

CalcHbond 2.4 35 10 0 1 0 1

SelectAtom, Group, AddHbond, RemoveDist

DATE

981101