Thank you very much, Berk! 1) That only leaves one unanswered point, that seems logical but of which I would like to be certain of.. Is there any accessible term in the reaction field implementation accounting for long-range electrostatic interaction due to the environnement dielectric? Or is this contribution simply added to Coul-SR?
2) Last, I have a situation that I cannot understand, comparing RF and PME for a 100 residue protein in a water cubic box of roughly 70*70*70A. Comparing contributions of energy groups (g_energy), I obtain: -Reaction field: |coul-SR prot-prot| > |coul-SR prot-other| -PME: |coul-SR prot-prot| < |coul-SR prot-other| (the opposite) (with "||" for absolute values) Would that be because of the long-range electrostatic contribution (with the environnement dielectric), added to coul-SR as I suggest in 1)? 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 [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
