Subject: Conformational Search

From: Demetrio Antonio da Silva Filho <[email-masked]>
Date: Thu, 31 Aug 2000 15:55:11 -0300

Dear CCL'ers,

I need to make a conformational search to study the interactions between
two molecules. I tried Hyperchem 6.0 but I as far as I understood the manual,
it isn't possible to accomplish this task because the atoms whose define the
dihedral angle should belong to the same molecule.

Does anybody knows how I can do it? I have access to Gaussian, Gamess, 
Hyperchem
and Titan.

Thanks in advance,
Demétrio Filho
_____________________________________

                 Demetrio A. da Silva Filho
                    UNICAMP - IFGW
                     Prédio D - Sala 17
             CEP 13083-970 C.Postal 6165
                    Campinas - SP - Brasil
_____________________________________
"Se não houver frutos, valeu a beleza das flores. Se não houver flores,
valeu a sombra das folhas. Se não houver folhas, valeu a intenção da
semente." Henfil

---

From: "Stefan Fau" <[email-masked]>
Date: Thu, 31 Aug 2000 16:14:32 -0400

Hi Demetrio,

Gaussian with opt(modredundant) should work.
Have a look at http://www.gaussian.com/techinfo.htm
for the details.

Stefan
______________________________________________________________________
Dr. Stefan Fau                    |      [email-masked]
Quantum Theory Project     |     (352) 392-6714
University of Florida
Gainesville, FL 32611-8435