PoreMS 0.3
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        • Store.job
          • Store.job()
    • Store.job
      • Store.job()
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    Store.job¶

    Store.job(name='', master='')¶

    Create job file to run with Antechamber. A shell file and a tleap file are created with all necessary commands to create a topology from a pdb file. For the conversion to GROMACS file format the python package ParmED needs to be installed.

    Parameters:
    namestring, optional

    Filename

    masterstring, optional

    Set name for master job file if needed (practical for running multiple topology generations)

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    © Copyright 2021, Hamzeh Kraus.
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