>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,
>
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Jan 13 2006 - 06:10:05 PST
