AMBER Archive (2006)

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

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Thu Jan 12 2006 - 07:04:46 CST

>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?
>
yes

>If yes, what is the importance of 1-4 EEL?
>
what do you mean by "importance"? they are interactions between
atoms separated by 3 bonds (1-4 pairs).

>And the same goes for
>VDWALLS energy; what would be the importance of the 1-4 VDW?
>
>
>
same as 1-4 EEL but for vdw.
if these don't answer the questions then let us know more specifically
what you mean.

>Best,
>
>
>
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