We are trying to determine the rotation about a bond in the
group R(R)N-O with respect to time. Carnal has a group
operation called radius of gyration which seems like it should
be useful for this purpose. But I'm not exactly sure what this
command dumps ...
Look up the definition of radius of gyration - it has to
do with the compactness of the group, I believe.
What are the units of this number, Angstroms,
Yes.
and what is the reference point - is the center of mass used
Yes.
Finally, is there a way to apply the radius of gyration to
only the atoms of interest.
By defining a group containing those atoms. However, as I understand
the question, it would have no applicability to measuring rotation
around a bond; TORSION is what does this in carnal.
Bill Ross
Received on Mon Sep 11 2000 - 12:41:00 PDT
