Re: how should I set those PMEGridSizeX,Y,Z?

From: Tim Isgro (
Date: Wed Dec 10 2003 - 14:18:37 CST

PMEGridSizeX,Y,Z sets the number of grid points along cellBasisVector1,2,3
respectively. The online NAMD manual says each should have small integer
factors (2, 3, and 5) for best running speed (but I have no idea why).
In choosing the grid size, you'll want to balance computational effort with
accurately representing the charge in your system.

For a cellbasisvector of 100, a reasonable grid size could run from 30
(less accurate, but faster) to 90 or 120 (more points for charge, slower


On Wed, 10 Dec 2003, wrote:

> Dear sir,
> When I use PME method in MD, how should I set those PMEGridSizeX,PMEGridSizeY,
> PMEGridSizeZ? Whether need these values be larger than cellBasisVector1,
> cellBasisVector2,cellBasisVector3 respectively ?
> I am looking forward to your help!

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