AMBER: pmf with respect to a surface

From: Rahaman, Asif <>
Date: Fri, 8 Sep 2006 17:35:22 -0500

Dear Amber users and developers,
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.
How can I do this?
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Received on Sun Sep 10 2006 - 06:07:28 PDT
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