Hello Sandra-- > > I am using anneal_nordc.py and refine_nordc.py for the structure of a > heterodimer. I noticed that most of the positive energy on my calculations is > coming from the torsionDB term (~4000, 95% of total Energy)
Gabriel is correct: the torsionDB terms to not go to zero values: large values should be expected. The important energy is a change in energy. You can also look at violations. > and that 90% of > torsion angle violations come from residues in the same monomer even if I do > not > use any type of angle restraints, (e.g. dihedrals) for that monomer. Not certain I understand this. Are you talking about torsionDB violations? best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
