idef
in the internal coordinate menu, you will
get the following information:
ENTER INTERNAL COORDINATE DEFINITION COMMAND <x> <type> <indices> WHERE <x> = k f d i <type> = stre invr bend outp tors linc linp comp ring pyrm bipy pris cube octa THESE COMMANDS WILL BE EXPLAINED IN DETAIL IF YOU ENTER <x> <type>? FOR SOME CHOICE OF <x> AND <type>, E.G. k stre ? DEFAULT=GO BACK TO INTERNAL MAIN MENU DISPLAY=disThe
means the status (see page
) of the
internal coordinate entered (k
, f
, d
, i
).
The syntax is:
k stre 1 2
d tors 3 6 2 7
f bend 3 4 5
i outp 3 4 7 9
Note that in the third example atom 5 is the central atom of the angle!
TURBOMOLE