Hi, I fear I am overlooking something obvious, but I couldn't yet figure out how to calculate the internal (bond+angle+dihedral) energy of some energy- group, let's say eg a residue in a protein. When I define energy groups, I get additional interaction terms in the .edr file for Lennard-Jones and Coulomb, but none for bonds, angles and dihedrals. Is there another way than using energy groups and g_energy for this purpose?
Thanks in advance, Marc Baaden NB: I am using Gromacs 3.3.1 -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:[EMAIL PROTECTED] - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
