Mercurial > repos > marpiech > norwich_tools_docking
comparison tools/rdock/data/sf/calcgrid_vdw5.prm @ 3:b02d74d22d05 draft default tip
planemo upload
| author | marpiech |
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| date | Mon, 29 Aug 2016 08:23:52 -0400 |
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| 2:bd50f811878f | 3:b02d74d22d05 |
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| 1 RBT_PARAMETER_FILE_V1.00 | |
| 2 TITLE vdw potential (4-8 functional form, ECUT=5.0) | |
| 3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw5.prm#2 $ | |
| 4 | |
| 5 SECTION VDW_5 | |
| 6 SCORING_FUNCTION RbtVdwIdxSF | |
| 7 WEIGHT 1.0 # Free-energy weighting | |
| 8 USE_4_8 TRUE # TRUE = Use 4-8 potential (Ref (16)) | |
| 9 USE_TRIPOS FALSE # FALSE = IP/POL method for kij | |
| 10 RMAX 1.5 # Truncate at RMAX*rmin | |
| 11 ECUT 5.0 # Switch to quadratic at E=ECUT*kij | |
| 12 E0 1.5 # At r=0, E=E0*ECUT*kij | |
| 13 TRACE 0 | |
| 14 END_SECTION |