Difference between revisions of "Matching Sphere Scan"

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(Created page with "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. Us...")
 
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Usage:
 
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}
+
    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:
 
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
 
     python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py DOCK_DIR/ 100 0.5

Revision as of 17:47, 15 May 2020

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.

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