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

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Tue Feb 25 18:10:11 UTC 2014


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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=24&rev2=25

Comment:
added introduction

  
  [[http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git;a=summary|http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git]]
  
- In the nearest future, the steps listed below are intended to be automated and be performed via GUI provided by the Raccoon software of MGLTools. Until then we suggest to rely on these instructions as the basis for setting up and running the BOINC project for virtual drug screening. If you do not have BOINC server installed, you may find useful [[https://wiki.debian.org/BOINC/ServerGuide/Initialisation|the corresponding page]].
+ In the nearest future, the steps listed below are intended to be automated and be performed via GUI provided by the Raccoon software of MGLTools. Until then we suggest to rely on these instructions as the basis for setting up and running the BOINC project for virtual drug screening. If you do not have BOINC server installed, you may find [[https://wiki.debian.org/BOINC/ServerGuide/Initialisation|the corresponding page]] useful.
  
  == 1. Conceptional Overview ==
+ 
+ The project is centered around Debian as the sole source of all software tools required for the project and for an automated retrieval of data. The BOINC client is shipping with Debian-proper since a long time. The BOINC Server we decided to leave in the experimental section of Debian, so we can update this publicly exposed software at any time.
+ 
+ Other than Debian's packages for SETI and Milkyway client applications, there is no dedicated package for this docking project. The binary, i.e. AutoDock Vina in this first developmental stage, is wrapped and both the wrapper and its piggyback vina application are both sent once to every participating client. Ideas for optimisations should be sent to the (very responsive) upstream authors at Scripps.
  
  == 2. Preparation of BOINC side ==
  
@@ -33, +37 @@

  
  === 3.3. Set configuration parameters for docking ===
  
+ 
  For the bash commands below we will suppose that configuration files are kept in ''/home/boincadm/my_autodock_vina_library/configs''. 
  
  == 4. Management of running project ==
@@ -41, +46 @@

  === 4.1. Implement an assimilator program for collecting docking results ===
  
  For the quick start we suggest just to use the [[http://boinc.berkeley.edu/trac/wiki/AssimilateIntro#Thesampleassimilator|sample assimilator]] provided in the BOINC source. For the result template that we created, it will collect output files into ''sample_results'' folder under the main project directory.
+ 
+ == 4. Management of running project ==
+ 
+ 
+ === 4.1. Implement an assimilator program for collecting docking results ===
+ 
+ For the quick start we suggest just to use the sample assimilator provided in the BOINC source. For the result template that we created, it will collect output files into ''sample_results'' folder under the main project directory.
+ 
  
  === 4.2. Create a bash script to generate workunits ===
  



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