> 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.
I'm not much of an expert on energy analysis, but you might get
some clues by looking at any examples there are of MMPBSA.
http://ambermd.org/tutorials/advanced/tutorial3/
looks like a reasonable place to start.
Bill
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Received on Tue May 11 2010 - 13:00:04 PDT
