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  • Committer: Package Import Robot
  • Author(s): Thorsten Alteholz
  • Date: 2012-02-06 18:00:00 UTC
  • mfrom: (1.1.9)
  • Revision ID: package-import@ubuntu.com-20120206180000-cmdihm43xz7qi2qk
Tags: 1.5.6~rc3~cvs.20120206-1
New upstream version.

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AutoDockTools/Utilities24/Tests/ref_dpf4.dpf
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map 1ebg_rec.P.map                   # atom-specific affinity map
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elecmap 1ebg_rec.e.map               # electrostatics map
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desolvmap 1ebg_rec.d.map             # desolvation map
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move 1ebg.pdbq                       # small molecule
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about 17.8325 5.4352 20.3605         # small molecule center
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tran0 17.8325 5.4352 20.3605         # initial coordinates/A or random
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axisangle0 1.0 0.0 0.0 0.0           # initial orientation
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dihe0 0.0 0.0 0.0                    # initial dihedrals (relative) or random
 
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move 1ebg_lig.pdbqt                  # small molecule
 
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about 17.6465 5.4698 20.1237         # small molecule center
 
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tran0 random                         # initial coordinates/A or random
 
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quaternion0 random                   # initial orientation
 
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dihe0 random                         # initial dihedrals (relative) or random
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tstep 2.0                            # translation step/A
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qstep 50.0                           # quaternion step/deg
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dstep 50.0                           # torsion step/deg