Problems: Difference between revisions

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[[Category:Problems]]

Revision as of 17:59, 21 September 2007

Technical Problems

  • ZINC has various problems
    • some molecules are duplicated
    • treatment of protonation and tautomerization is unsatisfactory
    • treatment of E/Z isomerism is unsatisfactory
  • Our Cluster has various problems
    • it is too easy to overload
    • Offspring's backplane has issues
    • Node O/S update - Michael has ideas
    • bjork needs to be rebuilt
    • garbage still needs a 4->5 upgrade
    • switch in 508 not correctly negotiating with workstations
  • DOCK 3.5.54 has various problems
    • collisions
    • out of box detection
    • ligand internal energy
  • DOCK 6 has various problems

Scientific Problems

  • in Docking
    • treatment of entropy
    • treatment of desolvation
    • ligand internal energy


Philosophical Problems