Hi George, Yes, such a correction term exists, but it's a divergent term. This term is IMPLICITLY included in the energy, since it compensates for the divergent part in the reciprocal space term, leaving a constant term. This constant term is included explicitly in the code.
You could take this constant term out. But be very aware that this constant term not only represents the 'uniform background charge' (or 'neutralising charge distribution', if you will) but also the divergent part of reciprocal space term. So simply leaving it out would be highly unphysical, at least in my opinion. If you really want to know more, I suggest digging into the formulas yourself. :-) Greetz, Jeroen >Date: Mon, 17 Sep 2007 16:17:17 +0100 >From: "Georgios Patargias" <[EMAIL PROTECTED]> >Subject: [gmx-users] Neutralising charge distribution >To: <[email protected]> >Message-ID: > <[EMAIL PROTECTED]> >Content-Type: text/plain; charset="iso-8859-1" > >Hello > >I would like to ask what is the functional form of the uniform >neutralising charge distribution applied in Gromacs when doing >PME on a charged system. > >Is there a correction term for this charge distribution that >is included in the calculation of energies? > >Thanks >George _______________________________________________ gmx-users mailing list [email protected] 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
