From kelterer.,at,.fptchbds01.tu-graz.ac.at  Mon Feb 10 04:22:11 1997
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Date: Mon, 10 Feb 97 10:45:58 +0100
From: kelterer%!at!%fptchbds01.tu-graz.ac.at (M.Kelterer)
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To: chemistry: at :www.ccl.net
Subject: rir in MM3



Dear Netters,
I have some unclear results with MM4(94):
By calculating a system with a 5-ring I received
sometimes "restricted internal rotation (rir) frequencies"
i.e. characterised lower than 40/cm. But I did no-restriced
motion input. So, it's not clear for me what quality of this
minimum is.
Sometimes I got also "free internal rotation (fir) frequencies"
i.e. 0/cm (this was after a calculation by dihedral driver option
or from an stochastic search), and if I made little changes in one
dihedral angle, this became a saddle point.
But the restricted frequencies remained restricted ones.
Can someone help me with experience or some papers?
 
Dr. Kelterer anne-Marie
Technical University Graz, Austria
e-mail: kelterer -8 at 8- fptchbds01.tu-graz.ac.at