On Tue, Sep 07, 2010, Baptiste Legrand wrote:
> I don't find any information about how NMR modellers classically launch
> their runs with hundreds of structures e.g.
For proteins, a "typical" workflow would be to construct a family of initial
structures using a program like CYANA (or x-plor or others), and to use each
member of such a family as the starting point for molecular dynamics
refinement in Amber. You say you have a "modified peptide", so that might
work for you. You might also consider other model building ideas to
construcct a family of "random" conformations (perhaps using distance
geometry). Methods of generating good starting structures tend to be
problem-specific.
...good luck...dac
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Received on Tue Sep 07 2010 - 10:00:04 PDT
