AMBER Archive (2007)

Subject: AMBER: Solvation net forces

From: Tyler Luchko (tluchko_at_ualberta.ca)
Date: Mon Sep 17 2007 - 11:23:03 CDT

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_at_ualberta.ca
780-492-5519

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