Problems: Difference between revisions
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== Technical Problems == | == Technical Problems == | ||
* ZINC has various 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 | * 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 | * DOCK 3.5.54 has various problems | ||
** | ** collisions | ||
** | ** out of box detection | ||
** | ** ligand internal energy | ||
** | |||
* DOCK 6 has various problems | * DOCK 6 has various problems | ||
** | ** | ||
| Line 17: | Line 25: | ||
** | ** | ||
** | ** | ||
== Scientific Problems == | == Scientific Problems == | ||
Revision as of 21:23, 9 December 2006
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