On Mon, Sep 24, 2012, Jason Swails wrote:
>
> You could try a flexible water model and see if that gives you better
> answers, but I would not expect it.
I *would* expect better behavior, as illustrated in the paper below. Doing
simple tests like this is to be encouraged, since it promotes a detailed
understanding of what is going on in normal mode calculations.
%A F. Paesani
%A W. Zhang
%A D.A. Case
%A T.E. Cheatham
%A G.A. Voth
%T An accurate and simple quantum model for liquid water
%J J. Chem. Phys.
%V 125
%P 184507
%D 2006
...good luck....dac
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Received on Mon Sep 24 2012 - 06:30:02 PDT
