It works fine now actually. Thanks a lot! The python script was apparently
grabbing the wrong pdb file when more than 1 was present in the
directory, so I
just had to remove all the pdb files of extended structures. I did also set
startResid=0 to keep the numbering consistent, although it worked with =1 as
well.
Thanks again,
Tyler
Quoting Charles at schwieters.org:
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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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