Subject: CCL: MM3-Bug ?

From: Joerg Muehlbacher <[email-masked]>
Date: Mon, 13 Jul 1998 15:59:34 +0200 (MDT)

Dear CCL'ers,

I've a problem with MM3 (Sybyl-Modul): 
While computing a dynamics-calculation, the abolute configuration of my 
molecul changed from 'R' to 'S'.
(Time p. Step = 0.5fs, T = 300K, Temp.Coup.Fact = 30fs, 
No Shake was used.)
Is this a MM3-Bug or a problem caused by my molecular dynamics 
parameters ?

Cheers,

Joerg Muehlbacher

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 Joerg Muehlbacher                       Institut fuer Organische Chemie
                                           Computational Chemistry Group
 phone: +49-(0)931-888-4750                       Universitaet Wuerzburg
 fax  : +49-(0)931-888-4755                                   Am Hubland
 mail : [email-masked]            D-97074 Wuerzburg
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