Subject: MM parameters/macrocycles ???

From: Patrick Bultinck <[email-masked]>
Date: Wed, 10 Nov 1993 08:56:26 +0100 (MET)

Dear Netters,

On Nov. 24th. I will have to pass a test to see if I get a
scholar-ship for the next year of  my doctoral research. I am now going to
start performing ab initio calculations involving complexes formed between
some alkaline-earth metal ions and some crown structures and macrocycles.
In my project paper I referred to molecular mechanics as the most widely
used (but non-quantumchemical) method to computationaly study these
compounds. I have found some articles in which was stated that a major
problem with MM is that the method is only as good as the used parameters.
There appear to be some problems obtaining good values for these
parameters. As the examination jury are probably going to ask me why this
is such a problem I would like to know if someone can help me with a
reference to some article that explaind the trouble or if someone knows a
good textbook.
Off course I would also be grateful if someone just gives his opinion why
this constitutes a problem !
Summary : hopefully before the end of the week

***********************Patrick Bultinck**********************************
************Lab. for General and Inorganic Chemistry*********************
**********************University of Ghent********************************
****************************Belgium**************************************
**************E-mail : [email-masked]************************

But come on Heisenberg you must be sure about something.........