Thank you Gabriel and Charles for your answers. Yes Charles, specifically of violations in TorsionInterpolPot 1, 2 and/or 3. These come from one subunit of the heterodimer only.
On Wed, Aug 13, 2014 at 7:47 AM, Charles Schwieters <char...@schwieters.org> wrote: > > 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 > > -- *Sandra Elizabeth Pineda SanabriaPhD StudentDr. Brian Sykes laboratory419 Medical Sciences BuildingDepartment of Biochemistry, School of Translational MedicineUniversity of AlbertaT6G 2H7 Edmonton, AB, CanadaPhone: 780-492-3006*
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