AMBER Archive (2001)

Subject: Re: addions in leap

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Fri May 04 2001 - 09:23:44 CDT

        In the addions module in LEAP, the potential grid is recalculated
        everytime a new ion is added or ions aggregation is avoided just by a
        simple cutoff criterion?

The grid points within the ion's vdw are deleted and the
ion's charge is factored into the grid.

Bill Ross