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| ID | Project | Category | View Status | Date Submitted | Last Update |
| 0000002 | Rosetta | [All Projects] Crash | public | 2012-06-19 11:13 | 2017-08-07 18:39 |
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| Reporter | smlewis | |
| Assigned To | smlewis | |
| Priority | normal | Severity | minor | Reproducibility | always |
| Status | closed | Resolution | suspended | |
| Platform | x86 | OS | Linux | OS Version | Ubuntu |
| Product Version | All | |
| Fixed in Version | | |
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| Summary | 0000002: TorsionDOFMover scores whole poses instead of just moving torsions |
| Description | 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. |
| Steps To Reproduce | Use UBQ_Gp* executable, with -extra_bodies and unscorable torsions in the extra bodies (say a GDP molecule) |
| Tags | No tags attached. |
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| Application(s) Affected | those that use TorsionDOFMover |
| Command Line Used | UBQ_GP* series with ligand extra_bodies |
| Developer Options | |
| Fixed in SVN Version | n/a |
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| Attached Files | |
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