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IDProjectCategoryView StatusDate SubmittedLast Update
0000004Rosetta[All Projects] Incorrect Resultspublic2012-06-19 11:152013-03-13 11:09
Assigned Todelucasl 
PlatformAll platformsOSAnyOS VersionAny
Product Version 
Fixed in Version 
Summary0000004: molfile_to_params misassigns mm atom types 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?
TagsNo tags attached.
Command Line
Developer Options
Fixed in SVN Version50204
Attached Files

- Relationships
parent of 0000203assigneddelucasl make --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 
Not all the children of this issue are yet resolved or closed.

-  Notes
delucasl (Administrator)
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.

- Issue History
Date Modified Username Field Change
2012-06-19 11:15 delucasl New Issue
2012-06-19 11:15 delucasl Status new => assigned
2012-06-19 11:15 delucasl Assigned To => delucasl
2012-06-19 11:30 smlewis Reporter delucasl => smlewis
2012-08-03 12:22 delucasl Fixed in SVN Version => 50204
2012-08-03 12:22 delucasl Note Added: 0000047
2012-08-03 12:22 delucasl Status assigned => resolved
2012-08-03 12:22 delucasl Resolution open => fixed
2013-03-12 17:01 delucasl Relationship added related to 0000202
2013-03-13 11:09 delucasl Relationship added parent of 0000203

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