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annotate tools/rdock/data/sf/calcgrid_vdw1.prm @ 0:bc03dbb6eb37 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Mon, 29 Aug 2016 03:38:13 -0400
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bc03dbb6eb37 planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE vdw potential (4-8 functional form, ECUT=1.0)
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $
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4
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5 SECTION VDW_1
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6 SCORING_FUNCTION RbtVdwIdxSF
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7 WEIGHT 1.0 # Free-energy weighting
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8 USE_4_8 TRUE # TRUE = Use 4-8 potential (Ref (16))
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9 USE_TRIPOS FALSE # FALSE = IP/POL method for kij
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10 RMAX 1.5 # Truncate at RMAX*rmin
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11 ECUT 1.0 # Switch to quadratic at E=ECUT*kij
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12 E0 1.5 # At r=0, E=E0*ECUT*kij
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13 TRACE 0
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14 END_SECTION