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Hi there! Could anyone share an example of NIH-XPLOR files for annealing of NMR structure with non-natural residues. Maybe some organic molequle or peptide? Could you upload somewhere and post a link?

asked Jan 19 '10 at 11:37

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updated Jan 19 '10 at 11:40

Hi Anita, you'll need to define topology for your molecule in terms of bonds, angles, dihedrals and impropers, enter any missing parameters and create a set of initial coordinates. I will try to find an example for you by next week, but hopefully somebody else will help before then :). Cheers. - Evgeny Fadeev (Jan 29 '10 at 10:52)

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