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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?



				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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