- 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
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.