> Thanks sir,for you quick reply
> Due to rigidness,bond and angle energy will remain
> constant but I want to look change in VDW and coulombic energy.
> In particular,when water enters inside nanotube how
> its interaction energy changes.
So you don't want the *internal* energy of a water (since vdw and
electrostatic will also be constant) - it sounds like you want the
energy of *interaction* between some number of waters in free solution
to compare with the interaction energy of the same number of waters
in the nanotube. Another possibility is that you want the energy of
a number of waters in free solution with the rest of the waters, to
compare with the energy of the same number of waters with the nanotube
itself.
Bill
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Received on Tue May 11 2010 - 12:30:04 PDT
