Hello,
I am implementing an implicit solvation model in Sander called 3D-
RISM. The solvation forces for each solute atom are integrated off
of a grid. By looking at several systems we have confirmed that we
are getting the expected forces except for what appears to be a
random drift force. I.e. there is a non-zero net solvation force on
the solute. These forces scale linearly with the number of solute
atoms and are roughly 0.1 kcal/mol/Angstrom in each direction. I
would like to simply apply an equal and opposite force to the center-
of-mass to remove the error.
Are drift forces of this magnitude too large to simply subtract off?
Thank you,
Tyler
________________________________________________________________
Tyler Luchko
Ph.D. Candidate
Department of Physics, University of Alberta
Theory and Modeling, National Institute for Nanotechnology
Edmonton, Alberta, Canada
www.phys.ualberta.ca/~tluchko
tluchko.ualberta.ca
780-492-5519
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Received on Wed Sep 19 2007 - 06:07:21 PDT
