Re: PME GridSize

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Nov 07 2006 - 23:28:50 CST

You are right, they should be around the size of your box (or a
little bigger). They should also ideally be multiples of 2, 3, and 5.

If they are too low, you will have a grid of charges that very poorly
mimics the actual distribution. I'm not sure how it will affect the
simulation but results will be inaccurate.

On Nov 7, 2006, at 6:57 PM, Neelanjana Sengupta wrote:

> Hello,
>
> As per my thinking, the PMEGridSizeX, PMEGridSizeY and PMEGridSizeZ
> should be greater than (or at least equal to), the lengths along
> the X, Y and Z axes of the simulation box (assuming cubical box).
> Could somebody point out if my thinking is not correct, and how the
> PMEGridSizes affects the accuracy of the simulation results?
>
> Thanks and regards,
> --
> ****************************************
> Neelanjana Sengupta, PhD student
> Dept. of Chemistry
> Univ. of California-Irvine
> Irvine, CA 92697
> USA
> Phone: 1-949-824 9921
> email: sengupta_at_uci.edu
> ****************************************

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