MantisBT - Rosetta
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IDProjectCategoryView StatusDate SubmittedLast Update
0000004Rosetta[All Projects] Incorrect Resultspublic2012-06-19 11:152013-03-13 11:09
Reportersmlewis 
Assigned Todelucasl 
PrioritylowSeverityminorReproducibilityalways
StatusresolvedResolutionfixed 
PlatformAll platformsOSAnyOS VersionAny
Product Version 
Fixed in Version 
Application(s) Affectedmolfile_to_params.py
Command Line Usedmolfile_to_params.py
Developer Options
Fixed in SVN Version50204
Summary0000004: molfile_to_params misassigns mm atom types
Descriptionmolfile_to_params.py should assign VIRT, not X, for mm atom types. This will prevent these ligands from crashing if the torsion code tries to calculate on the ligand. Alternatively, this could be a flagged behavior; maybe it should crash to indicate that you're doing something wrong?
Steps To Reproduce
Additional Information
TagsNo tags attached.
Relationships
parent of 0000203assigned delucasl make molfile_to_params.py --mm-as-virt default to true 
related to 0000202new  in fa_standard_05.2009_icoor, many atoms have X instead of VIRT for mm atom type 
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Issue History
Date ModifiedUsernameFieldChange
2012-06-19 11:15delucaslNew Issue
2012-06-19 11:15delucaslStatusnew => assigned
2012-06-19 11:15delucaslAssigned To => delucasl
2012-06-19 11:30smlewisReporterdelucasl => smlewis
2012-08-03 12:22delucaslFixed in SVN Version => 50204
2012-08-03 12:22delucaslNote Added: 0000047
2012-08-03 12:22delucaslStatusassigned => resolved
2012-08-03 12:22delucaslResolutionopen => fixed
2013-03-12 17:01delucaslRelationship addedrelated to 0000202
2013-03-13 11:09delucaslRelationship addedparent of 0000203

Notes
(0000047)
delucasl   
2012-08-03 12:22   
--mm-as-virt option will now assign all mm atom types in the params file as VIRT rather than X. This option is false by default to preserve existing functionality.