Dear community, I am trying to figure out how potential energy contributions sum up to the total potential energy. With g_energy, I can get the following energy contributions of my solvated protein system:
a) protein-protein b) protein-solvent c) solvent-solvent I have two questions: 1) I guess the total potential energy would be Etot = a + 0.5*b + c 2) Would there be an additional term coming from water molecule bonded energy terms? If I call this term d, is there a way to get it? I would finally have: Etot = a + 0.5*b + c + d Thank you very much 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
