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.
With regrads,
Hemant Kumar
Graduate Student
CCMT,Department of Physics
IISC,Bangalore
URL www.physics.iisc.ernet.in/~hemant
On Tue, 11 May 2010, Bill Ross wrote:
>> Is there any way to compute energy of each water residue.
>> I want to see how the energy of water molecule changes
>> when it enters inside solute.
>
> If a rigid water model is used (like TIP3), the internal energy of
> each water residue will be the same wherever it is.
>
> Bill
>
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Received on Tue May 11 2010 - 12:00:03 PDT
