Mercurial > repos > marpiech > norwich_tools
comparison test-data/rdock/1nem_rdock.prm @ 0:bc03dbb6eb37 draft
planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
| author | marpiech |
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| date | Mon, 29 Aug 2016 03:38:13 -0400 |
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| -1:000000000000 | 0:bc03dbb6eb37 |
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| 1 RBT_PARAMETER_FILE_V1.00 | |
| 2 TITLE 1nem_APT | |
| 3 | |
| 4 RECEPTOR_FILE 1nem_rdock.mol2 | |
| 5 RECEPTOR_FLEX 3.0 | |
| 6 | |
| 7 ################################################################## | |
| 8 ### CAVITY DEFINITION: REFERENCE LIGAND METHOD | |
| 9 ################################################################## | |
| 10 SECTION MAPPER | |
| 11 SITE_MAPPER RbtLigandSiteMapper | |
| 12 REF_MOL 1nem_lig.sd | |
| 13 RADIUS 4.0 | |
| 14 SMALL_SPHERE 1.0 | |
| 15 MIN_VOLUME 100 | |
| 16 MAX_CAVITIES 1 | |
| 17 VOL_INCR 0.0 | |
| 18 GRIDSTEP 0.5 | |
| 19 END_SECTION | |
| 20 | |
| 21 ################################# | |
| 22 #CAVITY RESTRAINT PENALTY | |
| 23 ################################# | |
| 24 SECTION CAVITY | |
| 25 SCORING_FUNCTION RbtCavityGridSF | |
| 26 WEIGHT 1.0 | |
| 27 END_SECTION | |
| 28 |