[gmx-users] About g_potential

2013-11-26 Thread Guangwei Jiang
Dear all,

Can anyone tell me about the difference when choosing different slice numbers 
for g_potential function?

Thanks very much!

Best wishes,
Guangwei Jiang
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Re: [gmx-users] About g_potential

2013-11-26 Thread Andrew DeYoung
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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