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analyzing trajectory files

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  • dbculli
    Hi, all. I m trying to analyze a trajectory file to pull out a time course of how a particular dihedral angle changes, but can t seem to get the script right.
    Message 1 of 1 , Sep 1, 2004
      Hi, all.

      I'm trying to analyze a trajectory file to pull out a time course of
      how a particular dihedral angle changes, but can't seem to get the
      script right.

      From the manual, it seems like I want to do something like:

      dynamics
      analysis pick
      input=<trajectory file>
      begin=<whatever>
      skip=<whatever>
      stop=<whatever>
      output=<output file>
      pick <atom> <atom> <atom> <atom> <property>
      end
      end

      Obviously, this isn't working, nor are various permutations I've
      tried. It doesn't recognize the trajectory statements (input, etc.)
      after I've done the analysis pick statement.

      Any suggestions?
      Thank you.

      -Dave
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