MantisBT - Rosetta
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0000004Rosetta[All Projects] Incorrect Resultspublic2012-06-19 11:152013-03-13 11:09
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0000004: 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?
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parent of 0000203assigned delucasl 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 
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Issue History
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

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.