Re: [cnsbb] energy parameters for NMR structure determination
- Hi DC,
Try setting $kang=50 instead of $kang=500 in the
parallhdg.pro file in the toppar subdirectory.
--- Dream Cloud <adreamingcloud@...> wrote:
> Dear all,__________________________________________________
> I am using NOE and dihedral angle constraints for
> structure determination. Without much experience of
> CNS, I generally use default parameters for energy
> terms, and "SUM" for NOE. I am able to get decent
> converged structures. However, I find my "ang" and
> "vdw" energy are usually much larger than the rest.
> fact, they add up to about 50% of my final total
> energy. As I understand, this means that my
> have lots of local angle and vdw violation. I am
> asking your help on how to set up appropriate
> calculation parameters to reduce these energies and
> thus get better structures.
> A related question is about the "OR" statement of
> constraint. Reading the instruction, I get an idea
> this refers to ambiguous NOE. But if I check the
> calculation output, it seems the process tries to
> satisfy all atoms specified in the "OR" statement.
> someone give me an inside information of how "OR" is
> Thanks a lot,
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