DUMM6: Difference between revisions
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== Attendees & Time== | == Attendees & Time== | ||
Date: | Date: April 2nd, 2010. 105 pm. | ||
== Slides == | |||
#Philosophy | |||
*deleted unused things | |||
*cleaned up code | |||
*streamlined call graph | |||
*single mode gone (use version 3.5.54.70) | |||
*contact scoring gone | |||
#DOCK 3.5.54.72 improvements | |||
*distmap bumping instead of contact bumping | |||
*new hierarchy code (should eliminate some broken) | |||
*no more out of bounds molecules | |||
*no more clashing molecules | |||
*deprecated unused keywords | |||
*64bit/32bit builds (dock.csh instead of calling directly) | |||
*speedups (3-5x) | |||
#Deprecated keywords | |||
*write_coordinates | |||
*standard_pdb | |||
*focus_ratio | |||
*normalize_save | |||
*restart_interval | |||
*mirror_ligands | |||
*scoring_option | |||
*mode | |||
*ligand_type | |||
*restart | |||
*output_hydrogens | |||
*recombine_fragments | |||
*interpolate | |||
*ligand_sphere_file | |||
*write_coordinates | |||
*standard_pdb | |||
*focus_ratio | |||
#New keywords | |||
*keyword default suggested | |||
*remove_positive_solvation no YES | |||
*check_clashes yes YES | |||
== Hardware updates== | == Hardware updates== |
Revision as of 00:05, 2 April 2010
Attendees & Time
Date: April 2nd, 2010. 105 pm.
Slides
- Philosophy
- deleted unused things
- cleaned up code
- streamlined call graph
- single mode gone (use version 3.5.54.70)
- contact scoring gone
- DOCK 3.5.54.72 improvements
- distmap bumping instead of contact bumping
- new hierarchy code (should eliminate some broken)
- no more out of bounds molecules
- no more clashing molecules
- deprecated unused keywords
- 64bit/32bit builds (dock.csh instead of calling directly)
- speedups (3-5x)
- Deprecated keywords
- write_coordinates
- standard_pdb
- focus_ratio
- normalize_save
- restart_interval
- mirror_ligands
- scoring_option
- mode
- ligand_type
- restart
- output_hydrogens
- recombine_fragments
- interpolate
- ligand_sphere_file
- write_coordinates
- standard_pdb
- focus_ratio
- New keywords
- keyword default suggested
- remove_positive_solvation no YES
- check_clashes yes YES
Hardware updates
Software updates
Requests/Improvements
Database updates
Varia
Errata
Action Items
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