Relax output mmCIF file to a particular path

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    • November 25, 2018 at 7:04 pm #3044
      Anonymous

        Hello, how can I specify the path of a Relax output mmCIF file?

        I know that I can specify the path of a Relax output pdb file using the flag “-out:path:pdb Sample/Subdirectory.” I can specify the Relax output to be an mmCIF file with the flag “-out:mmCIF.” However, the flag “-out:path:mmCIF Sample/Subdirectory” doesn’t work. When I do this, I get a pdb file in the current working directory, and a message that says “The following options have been set, but have not yet been used: -out:path:mmCIF Sample/Subdirectory/”

        Thanks very much for your help!

      • November 25, 2018 at 7:08 pm #14508
        Anonymous

          Oh, I just figured it out. In case anybody else has the same question, here are the flags (it required two):

          -out:mmCIF -out:path:mmCIF Sample/Subdirectory

          Thanks!

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