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Re: [cnsbb] energy parameters for NMR structure determination

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  • Amjad Farooq
    Hi DC, Try setting $kang=50 instead of $kang=500 in the parallhdg.pro file in the toppar subdirectory. Regards, Amjad ...
    Message 1 of 2 , Oct 21, 2002
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      Hi DC,

      Try setting $kang=50 instead of $kang=500 in the
      parallhdg.pro file in the toppar subdirectory.

      Regards,
      Amjad



      --- 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.
      > In
      > fact, they add up to about 50% of my final total
      > energy. As I understand, this means that my
      > structures
      > 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
      > NOE
      > 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.
      > Can
      > someone give me an inside information of how "OR" is
      > implemented?
      >
      > Thanks a lot,
      >
      > D.C.
      >
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