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" <[EMAIL PROTECTED]> >Subject: RE: [gmx-users] RE: Neutralising charge distribution >To: "Discussion list for GROMACS users" <gmx-users@gromacs.org> >Message-ID: > <[EMAIL PROTECTED]> >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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
