Subject: Typos in COSMO paper

From: YONG HUANG <[email-masked]>
Date: Mon, 10 Mar 1997 16:16:31 -0600 (CST)

While I'm reading the most cited paper on COSMO, a continuum type solvent
simulation model, I find these errors (due to typing or not). Can anybody help
me by confirming them? Thank you very much.

Paper: A.Klamt and G.Schuurmann, J.Chem.Soc.Perkin Trans. 2,1993,p.799.

1. On p.800, equation (5), should be |r_i - r_j| to the power of -1, not -1/2
because this is Coulombic energy.

2. Under equation (6a), should be "a unit charge at r_i" not r_j. This is kind
of trivial though.

3. Equation (11) should be "E(q*) = ..." not "E(sigma*) = ...".

4. In Figure 1., the atoms should be called alpha and beta, not A and B
according to the text. Therefore all subscripts A and B should be alpha and
beta (including the figure caption). The SAS (solvent accessible surface) 
refers to the broken line curve. R_alpha is from the center of A to the
outermost solid curve.

In case I'm wrong, ||a_value|| means the same as |a_value|, i.e., the absolute
value of a_value, right?

Thank you very much.

Yong