Computer-Aided Drug Design at the Durrant Lab › Forums › AutoGrow4 › vina parameters
- This topic has 1 reply, 1 voice, and was last updated 1 year, 10 months ago by Jacob Durrant.
- July 23, 2021 at 1:39 am #39517luciano gomesGuest
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
- August 1, 2021 at 4:11 am #40573Jacob DurrantKeymaster
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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