Hello Katrine--
>
> I am attempting to calculate a structure of a heterodimer/complex consisting
> of a
> small peptide bound to a protein using Xplor-NIH and primarily NOE
> restraints. I
> am however experiencing some difficulties in providing a correct psf and/or
> pdb
> input (it appears). All of my attempts end up with an all "unknown atomic
> coordinates" error (details below), although the calculation finishes without
> "irregular exit" (but with a senseless result). The two proteins are
> described in
> a single psf and pdb file, with segid A and B.
>
>
Here's a little problem:
> protocol.initStruct("xComplex.psf")
>
> protocol.loadPDB("xcomplex.pdb")
>
As loadPDB auto-generates PSF information, you may be doubling the PSF
at this point. Instead, if you need a PSF, use initCoords:
protocol.initStruct("xComplex.psf")
protocol.initCoords("xcomplex.pdb")
If you don't need a PSF (for standard amino acids) simply don't call
initStruct:
protocol.loadPDB("xcomplex.pdb")
Let's see if this helps your calculation...
best regards--
Charles
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