Benzene-benzene and benzene-water potential calculations
puius at aecom.yu.edu
Thu Sep 12 14:10:08 EST 1996
I have some rings interacting with each other, as well as possibly
with some bound water molecules, in a crystal structure. I am
aware that there exist reasonable potentials for calculating their
energies and such, as described by Burley & Petsko and some
physical chemists they refer to (Karlstrom?).
I am looking for a simple jiffy that will do one or both of these:
1) Calculate a relative orientation of two rings, or a ring and a
water, preferably in the reference frame used by Burley & Petsko.
2) Maybe even calculate an interaction energy.
I can do (1), although I'm kinda lazy and don't feel like doing all
that vector calculus, and coding (2) is doable but time-consuming. So
if anyone at all knows of a program to do this, I'd be very much
Thanks kindly in advance,
Yoram A. Puius Albert Einstein College of Medicine
mailto:puius at aecom.yu.edu Department of Biochemistry
M.D.-Ph.D. student 1300 Morris Park Avenue
5th year Bronx, NY 10461
"'All ideas belong to all people.' I stole that." Malcolm F. Watson
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