[AMBER] Dihedral energy profile in a single molecule

From: Frank X. Vázquez <fxv.umich.edu>
Date: Fri, 16 Oct 2009 10:55:53 -0400

Hello Amber users,

How does one calculate the energy profile for a given dihedral angle in
a single molecule? I would like to create an energy profile of one of
the dihedral angles in an isolated molecule of hexatriene in order to
compare the GAFF with electronic structure calculations.

Thank you,
Frank Vázquez 

-- 
Frank X. Vázquez
fxv.umich.edu
PhD Candidate
Geva Group
Chemistry Department
University of Michigan
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Received on Fri Oct 16 2009 - 08:00:03 PDT
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