On Fri, Sep 08, 2006, Rahaman, Asif wrote:
>
> I would like to compute the potential of mean force between a polarizable
> water molecule POL3 and a calcite surface that I have created. I find that I
> can constrain distances, angles, dihedrals, etc but not single coordinates.
>
> In other words, I would like X and Y of the Oxygen in my water molecule to
> be unconstrained while Z ( the direction perpendicular to the surface)
> should have an umbrella potential.
Here is a good pointer to get you started:
http://amber.ch.ic.ac.uk/archive/200607/0353.html
...dac
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Received on Sun Sep 10 2006 - 06:07:36 PDT
