Benzene-benzene and benzene-water potential calculations

Yoram Puius puius at aecom.yu.edu
Thu Sep 12 14:10:08 EST 1996


Hi all,

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
obliged.

Thanks kindly in advance,
	Yoram


-- 
_______________________________________________________________________
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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