On Sep 13, 2011, at 7:48 PM, "Rajesh Raju" <rajesh.raju.mail.chem.tamu.edu> wrote:
> Also one more doubt for me..
>
> The EEL and EGB/EPB values are almost very close, but opposite in
> sign..I got values like 1239 and -1208 kcal mol-1.
>
> Any idea or explantions ..
>
This is exactly what one often sees...most but not all of the vacuum electrostatic interactions are screened by solvent. If you had a uniform dielectric of 80 everywhere, the sum (1239 - 1208 = 31) would be 1/80 of the vacuum value. There is no comparably simple calculation for a multiple doekectric model, but the qualitative idea still holds.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 13 2011 - 17:00:03 PDT
