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an error message running anneal.py

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  • xiaohuxj83
    I was trying to set up the calculation and it worked for the first time; however I got the error message during the second trial ( the only thing I changed was
    Message 1 of 2 , Apr 2, 2007
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      I was trying to set up the calculation and it worked for the first
      time; however I got the error message during the second trial ( the
      only thing I changed was the structural constraint file name):

      xxx@xxx $ xplor -py anneal.py.out > anneal.py.out
      Traceback (most recent call last):
      File "<string>", line 2, in ?
      File "/home/xiaohu/xplor-nih-2.17.0/python/trace.py", line 180, in run
      exec cmd in dict, dict
      File "<string>", line 1, in ?
      File "anneal.py.out", line 1
      XPLOR-NIH version 2.17.0
      ^
      SyntaxError: invalid syntax
      PyInterp::command: error executing: >execfile('anneal.py.out')<

      I looked up trace.py, but don't know what to do with it.
      Any assistance will be appreciated.

      Xiaohu
      Physics @ Guelph
    • Charles@Schwieters.org
      ... Hash: SHA1 Hello-- You should post questions about Xplor-NIH to the proper mailing list: xplor-nih@nmr.cit.nih.gov Also, please do not send HTML mail to
      Message 2 of 2 , Apr 4, 2007
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        Hello--

        You should post questions about Xplor-NIH to the proper mailing list:
        xplor-nih@...

        Also, please do not send HTML mail to mailing lists.

        > <p>I was trying to set up the calculation and it worked
        > for the first<br>
        > time; however I got the error message during the second trial ( the<br>
        > only thing I changed was the structural constraint file name): <br>
        > <br>
        > xxx@xxx $ xplor -py anneal.py.out > anneal.py.out

        here you're using an output file as input. You probably want:

        xplor -py anneal.py > anneal.py.out

        instead.

        hope this helps--

        Charles
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