AMBER: EEL and 1-4 EEL; VDWAALS and 1-4 VDWAALS

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Thu, 12 Jan 2006 02:43:06 -0500 (EST)

Dear All,

I could not find an answer to my question regarding EEL and VDWAALS in the
amber mailing list; so I would like to ask a basic question.

After minimization, the .out file has the decomposed energies for each
step, such as BOND, ANGLE, DIHED, VDWAALS, EEL, HBOND, 1-4 VDW, 1-4 EEL,
RESTRAINT, etc. As far as I understood, EEL is the electrostatic energy,
which excludes the electrostatic energies of the 1-4 interactions, am I
right? If yes, what is the importance of 1-4 EEL? And the same goes for
VDWALLS energy; what would be the importance of the 1-4 VDW?

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
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Received on Fri Jan 13 2006 - 06:10:04 PST
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