AMBER Archive (2009)

Subject: [AMBER] Dihedral energy profile in a single molecule

From: Frank X. Vázquez (fxv_at_umich.edu)
Date: Fri Oct 16 2009 - 09:55:53 CDT

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_at_umich.edu
PhD Candidate
Geva Group
Chemistry Department
University of Michigan

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