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view 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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RBT_PARAMETER_FILE_V1.00
TITLE vdw potential (4-8 functional form, ECUT=1.0)
VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $

SECTION VDW_1
	SCORING_FUNCTION	RbtVdwIdxSF
	WEIGHT			1.0	# Free-energy weighting
	USE_4_8			TRUE	# TRUE = Use 4-8 potential (Ref (16))
	USE_TRIPOS		FALSE	# FALSE = IP/POL method for kij
	RMAX			1.5	# Truncate at RMAX*rmin
	ECUT			1.0	# Switch to quadratic at E=ECUT*kij
	E0			1.5	# At r=0, E=E0*ECUT*kij
	TRACE			0
END_SECTION