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Hello Tyler--
> Yes I'm using version 2.18 of Xplor-NIH. I'm not a unix or python
> expert by any
> means though. I can tell you that I've been using a python script annealdim.py
> (which works fine for the non-acetylated .seq file) and I get the error after
> "calling" xplor in this fashion:
>
> xplor -py annealdim.py > out.txt
>
> Without prepending ACE in the relevant .seq file the above command
> produces 100
> structures in a specified directory without any problems.
>
Perhaps the problem is that the residue numbering changes when you
prepend ACE. You might work around this using the startResid argument to
seqToPSF:
seqToPSF('file.seq',startResid=0)
hope this helps--
Charles
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