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Hello Yufeng--
>
> New to xplor, I trying to incorporate RDC data in
> structure refinement following examples in
> eginput/gb1_rdc.
>
> I modified the refine.py to load my data. But I got a
> message about topology error. The related error
> message is attached at the end of this email. The
> following is the difference between the modified and
> the original refine.py from gb1_rdc:
>
>
> ====== Error Message ==============================
>
>
> calcD_G: singular D matrix: { { 0 } }
> H matrix: { { 0, 0, 0, 0, 0, 0 } }
> node level: 367
> number of children: 0
> atoms:
> 1906 GLN 122 CD : { 10000, 10000, 10000 }
> 1909 GLN 122 HE21 : { 10000, 10000, 10000 }
> 1910 GLN 122 HE22 : { 10000, 10000, 10000 }
> 1907 GLN 122 OE1 : { 10000, 10000, 10000 }
> 1908 GLN 122 NE2 : { 10000, 10000, 10000 }
>
it looks like you don't have decent starting coordinates- if this is the
case, you should probably use anneal.py instead. If you do have a decent
starting model, something else must be wrong.
regards--
Charles
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