Sorry for not mentioning my question very clearly.
I want interaction energy of water molecules inside nanotube.since
my nanotube is in water box so water inside tube will have contribution
from both nanotube and water outside nanotube.
It is widely quoted in literature water loses energy when it goes
inside nanotube,I want to quantify energy loss.
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:
>> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
>
--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 11 2010 - 13:00:03 PDT
