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