[gmx-users] About g_potential

Andrew DeYoung adeyoung at andrew.cmu.edu
Tue Nov 26 21:58:40 CET 2013


Hi Guangwei,

The simulation box is binned, or "sliced," along z in planes parallel to the
xy plane.  A greater number of slices means the box is sliced "finer" -- the
bins or "slices" are smaller.  The charges are binned (like making a
histogram) into those slices, and the potential is calculated by integrating
the charge density.

So using more slices means more resolution, but using too many slices can
lead to irregularities if you haven't saved configurations very often in
your trajectory.

Andrew DeYoung



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