MantisBT - Rosetta | |||||
View Issue Details | |||||
ID | Project | Category | View Status | Date Submitted | Last Update |
0000042 | Rosetta | [All Projects] Incorrect Results | public | 2012-07-16 14:32 | 2012-09-04 19:33 |
Reporter | smlewis | ||||
Assigned To | |||||
Priority | normal | Severity | minor | Reproducibility | always |
Status | confirmed | Resolution | open | ||
Platform | OS | OS Version | |||
Product Version | All | ||||
Fixed in Version | |||||
Application(s) Affected | all | ||||
Command Line Used | score_jd2.linuxgccrelease -database rosetta_database -s test.pdb -no_optH [true/false] | ||||
Developer Options | |||||
Fixed in SVN Version | |||||
Summary | 0000042: optH code can increase score | ||||
Description | http://www.rosettacommons.org/content/opth-flag-makes-hydrogen-bond-energy-scores-worse [^] The attached PDB provides a case where the score with -no_optH true < -no_optH false. This is true mostly due to the hydrogen bonding terms getting worse when optH is active (-no_optH false). | ||||
Steps To Reproduce | Run PDB through scoring with/without optH. Tested in 3.4 and SVN 49568. | ||||
Additional Information | Here are the scores, clipped to the relevant terms: score fa_rep fa_intra_rep hbond_sr_bb hbond_lr_bb hbond_bb_sc hbond_sc no_optH_false -911.639 129.438 2.818 -43.866 -235.198 -69.964 -49.162 no_optH_true -916.848 129.59 2.831 -43.866 -235.198 -73.02 -51.481 | ||||
Tags | hydrogen, scoring | ||||
Relationships | |||||
Attached Files | ![]() https://carbon.structbio.vanderbilt.edu/mantisbt/file_download.php?file_id=3&type=bug ![]() https://carbon.structbio.vanderbilt.edu/mantisbt/file_download.php?file_id=4&type=bug | ||||
Issue History | |||||
Date Modified | Username | Field | Change | ||
2012-07-16 14:32 | smlewis | New Issue | |||
2012-07-16 14:32 | smlewis | File Added: test.pdb | |||
2012-07-16 14:35 | smlewis | Command Line Used | ~/LOCAL/super_pure_dont_change/bin/score_jd2.linuxgccrelease -database ~/LOCAL/super_pure_dont_change/rosetta_database/ -s test.pdb -no_optH [true/false] => score_jd2.linuxgccrelease -database rosetta_database -s test.pdb -no_optH [true/false] | ||
2012-07-16 14:35 | smlewis | Note Added: 0000028 | |||
2012-07-16 14:35 | smlewis | Assigned To | => smlewis | ||
2012-07-16 14:35 | smlewis | Status | new => confirmed | ||
2012-07-16 14:39 | smlewis | File Added: optH_false_log | |||
2012-08-21 20:05 | smlewis | Assigned To | smlewis => | ||
2012-08-21 20:06 | smlewis | Note Added: 0000079 | |||
2012-09-04 19:33 | Labonte | Tag Attached: hydrogen | |||
2012-09-04 19:33 | Labonte | Tag Attached: scoring |
Notes | |||||
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