[Debian Wiki] Update of "BOINC/Server/Projects/AutoDock" by SteffenMoeller

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The "BOINC/Server/Projects/AutoDock" page has been changed by SteffenMoeller:
https://wiki.debian.org/BOINC/Server/Projects/AutoDock?action=diff&rev1=67&rev2=68

Comment:
added ref to screen

  Every scientific application has its own - sometimes multiple - ways it may be used. For AutoDock Vina, the script
  [[http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git;a=blob;f=bin/autodockvina_generatework.sh|autodockvina_generatework.sh]]
  automates the generation of work units. It expects ligands and receptor libraries to have been prepared and to reside
- in a location as initially configured as described above.
+ in a location as initially configured as described above. Below, we propose to run the 'hts' variant to create workunits
+ for every ligand in a directory.
  
  The workflow template [[http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git;a=blob;f=share/autodockvina_templates/raccoon-autodockvina_wu_template.xml|raccoon-autodockvina_wu_template.xml]] specifies the receptor as invariant between compute jobs to avoid redundant downloads. The short compute time of single ligands with Vina invites to have multiple ligands submitted together as a single work unit. For the moment this is not implemented - it works as it is and the handling of results on the server side seems easier. Also, when changing the technology, e.g. back to the classical AutoDock 4.x, compute time is likely to increase again.
  
- Example: {{{
+ The following example performs a bulk submission of workflows. We strongly encourage to start such from a virtual terminal, e.g. as provided by the utility DebianPkg:screen, as it may take several hours to perform: {{{
  $ /usr/bin/autodockvina_generatework_hts somePath/receptor.pdbqt sameOrOtherPath/docking.conf yetAnotherPath/directoryWithPdbqtLigands
  I: Workunits were successfully created for batch #5
  }}}