Matching Sphere Scan

Revision as of 17:48, 15 May 2020 by Rstein (talk | contribs)
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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.


   python ~rstein/zzz.scripts/sphere_sets_scripts/ {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/ DOCK_DIR/ 100 0.5