vina parameters

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    • #39517
      luciano gomes
      Guest

      Hi all,
      I would like to use optimized vina parameters, I wrote one file config.py like that:
      "energy_range = 4",
      "seed = -12021809",
      "weight_repulsion = 0.64"

      anyway autogrow returns:
      Use the -h tag to get detailed help regarding program usage.

      Traceback (most recent call last):
      File "../Downloads/programas/autogrow4-4.0.3/RunAutogrow.py", line 657, in <module>
      vars, printout = load_in_commandline_parameters(INPUTS)
      File "/home/lpinho/Downloads/programas/autogrow4-4.0.3/autogrow/user_vars.py", line 1004, in load_in_commandline_parameters
      PATH TO THE Custom DOCKING SCRIPT"
      ValueError: TO USE Custom DOCKING OPTION, MUST SPECIFY THE PATH TO THE Custom DOCKING SCRIPT

      I will appreciate any help.
      TYhanks in advance

    • #40573
      Jacob Durrant
      Keymaster

      Hi Luciano. Much thanks for your interest in AutoGrow4. Looks like you might need to use the ‘custom_docking_script’ parameter. Here’s a description:

      The name and path to a python script that is used to dock ligands. This is required for Custom docking choices. Must be a list of strings [name_custom_conversion_class, Path/to/name_custom_conversion_class.py]

      More information here: https://git.durrantlab.pitt.edu/jdurrant/autogrow4/-/blob/4.0.3/tutorial/TUTORIAL.md#running-custom-docking-scripts

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