Matching Sphere Scan: Difference between revisions

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This script generates some number of directories with perturbed matching spheres. The original script was written by Trent Balius. Wrapper script is written by Reed Stein.
This script generates some number of directories with perturbed matching spheres. This will randomly perturb non-crystallographic spheres generated by SPHGEN during blastermaster.
 
The original script was written by Trent Balius. Wrapper script is written by Reed Stein.


Usage:
Usage:

Revision as of 17:48, 15 May 2020

This script generates some number of directories with perturbed matching spheres. This will randomly perturb non-crystallographic spheres generated by SPHGEN during blastermaster.

The original script was written by Trent Balius. Wrapper script is written by Reed Stein.

Usage:

   python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py {YOUR_DOCK_DIR} {# directories to generate} {maximum distance to perturb spheres}

So if you wanted to generate 100 new docking directories with 100 different perturbed matching sphere setups (randomly differing from the original matching spheres by at maximum 0.5 Å), use the command:

   python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py DOCK_DIR/ 100 0.5