On Sat, Dec 5, 2009 at 10:40 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Vitaly V. Chaban wrote: >> >> Hi, >> >> Is there a way to output only intramolecular interaction (LJ and >> Coulomb but not bond, angle, etc) energies (with a respect of >> exclusions, of course). It seems LJ-(SR) and Coulomb-(SR) terms in >> g_energy include all interaction, both inter- and intramolecular ones. > > Use energygrps in the .mdp file. > > -Justin >
This will evidently work with one molecule. One group (MOL) contains the atoms of one molecule and then one calculates MOL-MOL interactions with g_energy. Is there no "automatic" way to perform such calculations with all molecules in the system? Maybe it's not principal as the single molecule intramolecular energies should be very close... -- 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
