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  • J. Chen
    Hi, all, I am learning the NMR structure calcuation procedures and have a beginner s question. I have to deal with very limited distance restraints and trying
    Message 1 of 1 , Jul 2, 2004
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      Hi, all, I am learning the NMR structure calcuation procedures and
      have a beginner's question. I have to deal with very limited distance
      restraints and trying to get the best possible structures from them.

      I have been using anneal.inp. The strurctures do not seem to converge
      well (the RMSD around the mean is about 2-3A for sub 100-residue
      protein), even though they all seem to satisfy the restraints very
      well. For example, there is no or sometimes one distance restraint
      violated by over 0.2 A and the RMSD of distance violation is about
      0.01~0.02 A.

      so my question is, how can I improve the convergence without acquiring
      mroe data? Should I use a better script than anneal.inp? What are
      typically done at this stage?

      Any suggestions are sincerely appreciated.

      regards,

      Afarnti
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