I found something: apparently, I need to remove the energygrp_excl = CNT CNT from the original mdp, generate a new tpr with this modified mdp and grompp, and then use tpbconv to create the simulation file for the subsystem.
my energy groups are still CNT and pcl and now g_energy gives something like this: LJ (SR) -749.546 82.9686 63.7099 0.00613714 184.114 Potential 2214.7 89.2751 89.1628 0.000516773 15.5032 LJ-SR:pcl-pcl 0 0 0 0 0 but still, LJ-SR:pcl-pcl is 0... should not be the same as LJ(SR)?... does not make too much sense. Summarizing what i did: 1) edit the mdp file, remove the groups in energygrp_excl, even if not used in the subsytem Just to clarify, comparing the new mdp with that posted before, the only difference is: < energygrp_excl = --- > energygrp_excl = CNT CNT 2) create the index file for the subsystem 3) rerun grompp to create the new tpr for all the system, without energygrp_excl 4) use the new tpr with tpbconv to create the simulation file for the subsystem 5) adjust the trajectory 6) run mdrun -rerun andrea -- Dr. Andrea Minoia Chemistry of Novel Materials Uneversity of Mons, UMONS Parc Initialis, Avenue Copernic 1 B-7000 Mons, Belgium Mail: mino...@averell.umh.ac.be Tel: +32 65 373859 Fax: +32 65 373861
-- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php