MantisBT - Rosetta
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0000002Rosetta[All Projects] Crashpublic2012-06-19 11:132017-08-07 18:39
smlewis 
smlewis 
normalminoralways
closedsuspended 
x86LinuxUbuntu
All 
 
those that use TorsionDOFMover
UBQ_GP* series with ligand extra_bodies
n/a
0000002: TorsionDOFMover scores whole poses instead of just moving torsions
TorsionDOFMover does something stupid, it scores whole poses instead of single bonds. The logic for scoring a single bond is not straightforward and would be a duplication of stuff that properly belongs to the scorefunction. Perhaps this code should only score single bonds.

If you are using TorsionDOFMover and have unscorable torsions in your pose (X atoms, usually because molfile_to_params.py uses X instead of VIRT for unknown types), it will crash.
Use UBQ_Gp* executable, with -extra_bodies and unscorable torsions in the extra bodies (say a GDP molecule)
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Issue History
2012-06-19 11:13delucaslNew Issue
2012-06-19 11:29smlewisReporterdelucasl => smlewis
2012-06-19 11:29smlewisStatusnew => confirmed
2012-06-19 11:29smlewisAssigned To => smlewis
2012-06-19 11:29smlewisStatusconfirmed => assigned
2017-08-07 18:39amw579Fixed in SVN Version => n/a
2017-08-07 18:39amw579Statusassigned => closed
2017-08-07 18:39amw579Resolutionopen => suspended

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