Hi everybody! Some more electrostatic questions, if I may..
1) I think I understood the meaning of the coul-LR term now, but would like to be sure.. The Coul-LR term is only printed in PME runs if rcoul > rlist. In PME, coul-LR would be the (short range) real sum term computed between rlist and rcoul, whereas interactions after rcoul would be computed in reciprocal space, in a term that is only computed for the entire system (coul. recipr.). Therefore it is not possible to get coul. recipr. for part of the system.. 2) Would coul-LR be the long range "interaction to dielectric x environment" contribution, in the reaction field method? Thank you very much for your help!! Pascal ******************************************************************************* 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 gmx-users@gromacs.org 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
