[gmx-users] RE: Neutralising charge distribution

[van Bemmelen]

Hi George,

Sorry, I got a bit carried away. Actually, I once thought of somehow
taking it out myself, so probably that's why. ;-)

About the dipole correction: I haven't experimented with it myself, but
I'm pretty sure it's switched off when epsilon_surface is 0. That's also
what the manual says (see
http://www.gromacs.org/documentation/reference/online/mdp_opt.html#ewald
): "The default value of zero means it is turned off."

If you need to be certain about what's exactly going on in the code, you
may want to check the function ewald_LRcorrection in the file
ewald_util.c.

Hope it helps,
Jeroen


>Date: Wed, 19 Sep 2007 10:40:52 +0100
>From: "Georgios Patargias" <G.N.Patargias at leeds.ac.uk>
>Subject: RE: [gmx-users] RE: Neutralising charge distribution
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Message-ID:
>	<468DD857FE1E044DAE50E1D62FB57E70155D36 at HERMES4.ds.leeds.ac.uk>
>Content-Type: text/plain; charset="iso-8859-1"
>
>Hi Jeroen
>
>Thank you for your reply. I just wanted to know whether the correction 
>term for the 'uniform background charge' is included in the 
>code;  I didn't 
>meant to to take it out.
>
>Another thing is about the dipole correction that is applied 
>for conducting 
>boundary conditions. Is it switched off in PME when 
>epsilon-surface is 0?
>
>Regards 
>George