Mercurial > repos > marpiech > norwich_tools_docking2
comparison tools/rdock/data/sf/calcgrid_vdw1.prm @ 3:279ba0732f87 draft default tip
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 09:07:58 -0400 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| 2:7e52b8fb2df4 | 3:279ba0732f87 |
|---|---|
| 1 RBT_PARAMETER_FILE_V1.00 | |
| 2 TITLE vdw potential (4-8 functional form, ECUT=1.0) | |
| 3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $ | |
| 4 | |
| 5 SECTION VDW_1 | |
| 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 1.0 # Switch to quadratic at E=ECUT*kij | |
| 12 E0 1.5 # At r=0, E=E0*ECUT*kij | |
| 13 TRACE 0 | |
| 14 END_SECTION |