Mercurial > repos > marpiech > norwich_tools_dock

diff tools/rdock/data/sf/calcgrid_vdw1.prm @ 0:75f2b4087722 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Tue, 30 Aug 2016 03:18:58 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/rdock/data/sf/calcgrid_vdw1.prm	Tue Aug 30 03:18:58 2016 -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