Dear community, I am trying to separate potential energy contributions coming from the protein and from water in my solvated protein system.
Dose anybody know if the term "RF excl" can be computed / written separately for protein / water atoms? I would be interested in the "RF excl" contributions coming from the protein only.. Are there RF-excl corrections for intra-molecular water atom interactions also, or are they limited to the "1-4" interactions of the protein? In the first case, I guess they would not be counted anyway, with my rigid SPC water? Thanks for any info! 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 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
