> I would like to study the interaction between the aromatic ring and an
> amine proton. So I would like to follow the changes in distance between
> the proton and the centre of the ring.
Declare a GROUP with the atoms in the ring.
Measure DISTance between proton and group%center.
> I also want to follow the change along the trajectory of the
> angle between the ring normal and the vector joining the
> proton to the ring centre.
It is not so easy to fit a plane to a group of atoms in a general
way, so use PLANE either with 3 atoms in the ring or with 3 GROUPs
of atoms from the ring, e.g. for a 6-membered ring with atoms ABCDEF:
AB CD EF. Then define an AXIS between the proton and the center of
the group containing the whole ring and the plane.
Bill
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Received on Thu Feb 19 2004 - 19:53:01 PST
