AMBER: Energy outputs in TI Approach

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Sat, 16 Jun 2007 01:03:26 -0400 (EDT)

Dear All,

When we use TI Approach, are the energies in the output files (Etot,
EPtot, EKtot) the Hybrid energies or something else? (The Hamiltonian of
hybrid system is
  H = f(1)*H0 + f(2)*H1
where H0 and H1 are the initial and final states, and f(1) and f(2) are
the mixing functions).

Thanks. 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemistry      -				-
  - University of Rochester      -				-
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  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
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Received on Sun Jun 17 2007 - 06:07:40 PDT
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