[gmx-users] how to calculate internal energy for energygroups?

Marc Baaden baaden at smplinux.de
Mon Jan 22 18:14:21 CET 2007


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:baaden at smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217

More information about the gromacs.org_gmx-users mailing list