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Hello--
Evgeny Fadeev <evgeny.fadeev at gmail.com> wrote:
> >Title: Example of XPLOR NMR structure with unnatural custom residues
> >
> >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?
> >
> >-anita
>
If it's simply a protein with a few non-natural residues, then the stock
eginput/gb1_rdc/anneal.py script should be fine, replacing the
seqToPSF line with
protocol.initParams(('protein','other.par'))
protocol.initStruct('file.psf')
where other.par is a file containing additional parameters for the
modified residues, and the argument of initStruct is the appropriate psf
file. Examples of generating these are given in eginput/PSF_generation.
Also references to refRMSD will have to be removed.
Finally, note that the default protein.top/par set contains some
modified residues, but additions are welcome.
best regards--
Charles
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