Subject: Terminology

From: "Robert K. Szilagyi" <[email-masked]>
Date: Fri, 27 Jan 1995 09:04:33 +0100

Dear CCL-fellows,

	I have a small problem in terminology. I am looking for the correct
terminology of the following comparision methods. (Basically, I am using
molecular mechanical technique, but I think this problem is much more wide than
I expect!)

METMOD A.
All of the geometrical parameters (bond lenghts, angles, distances and
torsions) are calculated for the experimental and the calculated structures.
Selected statistical properties are analysed such as mean, median, minima,
maxima, deviation, etc. The differences between the experimental and the
calculated parameters are displayed as an error.

METMOD B.
The experimental and the calculated structures are compared using the overlay
(or fitting) method (all atoms, all heavy atoms, selected atoms only, etc.).
The diferences are presented in RMS and/or AVERAGE fitting error.

	I tried to create simple names for these methods. Here comes my
version. Please send me a note, if you know better, than mine.

	METMOD A is the Parametric Method
	METMOD B is the Molecular Method

		Thanks in advance,

					Rob

-- 
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Robert K. Szilagyi                        University of Veszprem   METMOD FF
research fellow                           Dept. Org. Chem.            L1
Email: [email-masked]             Veszprem, H-8201         L2 |   R1
       [email-masked]         Egyetem u. 10              >W=C<
Phone: +36-(88)-422022/156                P.O.Box 158              L3 |   R2
FAX:   +36-(88)-426016                    HUNGARY                     L4
http://indy.mars.vein.hu:8000/molmod.html
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