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forcefield parameter for cvff

Christian Roelz rc at linda.org.chemie.tu-muenchen.de
Tue Mar 4 09:20:32 EST 1997


Dear simulation experts,

I would like to simulate a compound containing a N-benzyl substituted aniline
with the cvff forcefield.

Is the aniline N planar (sp2) because of resonance effects?

As the overall conformation could be sensitive to the the N configuration, an
exact parametrization of the internal coordinates involved is desirable. Do
you know any parameter sets or references to this case?

Thanks

Christian
 -- 


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				Technische Universitaet	Muenchen
				Institut fuer Organische Chemie und Biochemie
                                Lehrstuhl fuer Organische Chemie II
				Christian Roelz
				Lichtenbergstr. 4
				D-85747 Garching
                                Tel :   ++49 +89 289-13324
                                FAX :   ++49 +89 289-13210
				e-mail: rc at linda.org.chemie.tu-muenchen.de
.



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