AMBER Archive (2006)

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

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Thu Jan 12 2006 - 01:43:06 CST

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       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
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