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?
Thanks!
Asif
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Sep 10 2006 - 06:07:28 PDT
