Hi, Thank you very much, Erik and Hector, for the explanation on Coulomb SR and LR terms (copy here below). Just to get the correct picture:
1) How fast will coul_SR decrease from r=0 to r=rcoulomb? What kind of decrease function do we have there? 2) Dose coul_LR slowly increase in that interval, compensating the coul_SR decrease? 3) How do things work with Generalized Reaction Field for long range electrostatics? Is there a gradual decrease of coul_SR as in 1), with a gradual increase of the reaction field term, or a discontinuous switch? Thank you very much! Pascal On Mar 30, 2006, at 1:41 PM, Hector Martinez-Seara Monne wrote: > Dear Gromacs users, > > I have what maybe is a silly question. I'm Using PME to perform my > calculations in bilayers and I have a set rcoulomb=1.0. What is the > SR coulomb and LR Coulomb energy in the log file? Can I say that LR > is the coulomb energy contribution of PME and SR is coulomb energy > contribution due to coulomb pairs interactions inside rcoulomb? Almost - SR is the direct space coulomb interaction. This is not the same as the full interaction inside the cutoff, since the PME algorithm gradually switches off direct space interaction from r=0 to the cutoff, and treats the rest in reciprocal space. Cheers, Erik ******************************************************************************* Pascal Baillod (PhD student) ******************************************************************************* Swiss Federal Institute of Technology EPFL Tel: +41-(0)21-693-0322 Institute of Chemical Sciences and Engineering , Fax: +41-(0)21-693-0320 Laboratory of Computational Chemistry and Biochemistry [EMAIL PROTECTED] Room BCH 4121, Avenue Forel, http://lcbcpc21.epfl.ch CH-1015 Lausanne ******************************************************************************* _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
