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Published 20 hours ago • verified publisher icon proteneer

Improve Minimization

Open badisa opened this issue 7 months ago • 0 comments

  • Completely freeze the ligands in place, so that the host coordinates aren't minimized to different poses than what the system expects downstream
  • Delete clashy waters upon system set up, which resolves issues with cagey molecules (where water could be trapped inside)

Todo

  • [ ] Add a test that if a ligand is moved into bulk around a protein that waters are deleted and that the protein is unmodified (cover the bug fixed in https://github.com/proteneer/timemachine/pull/1339/commits/330ffeea6c2dfd5caa8f4f0f2ad86c9f61d94422)

badisa avatar Jul 03 '24 16:07 badisa