[gmx-users] PME 3dc geometry and the optimal PME mesh load

Berk Hess gmx3 at hotmail.com
Mon Sep 22 10:01:39 CEST 2008


The manual and also mdp options of the jsut released 4.0 version
will tell you that you can increase your cut-off and PME grid spacing by the same factor
to lower the PME load.


Date: Sun, 21 Sep 2008 23:24:13 +0800
From: bert.ustc at gmail.com
To: gmx-users at gromacs.org
Subject: [gmx-users] PME 3dc geometry and the optimal PME mesh load

Hi all,
I use 3dc geometry for a system with large box size in z direction, and when I try the new CVS version, I find a note saying "The optimal PME mesh load is usually between 025 and 0.33, you should probably increase the cut-off and the PME grid spacing". A quite large estimation 0.86 was reported in grompp, and I wonder if I can do sth to speed up the simulation. Thanks for your suggestions in advance.

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