Mercurial > repos > marpiech > norwich_tools_docking2

diff tools/rdock/data/sf/calcgrid_vdw5.prm @ 3:279ba0732f87 draft default tip

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planemo upload
author marpiech
date Mon, 29 Aug 2016 09:07:58 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/rdock/data/sf/calcgrid_vdw5.prm	Mon Aug 29 09:07:58 2016 -0400
@@ -0,0 +1,14 @@
+RBT_PARAMETER_FILE_V1.00
+TITLE vdw potential (4-8 functional form, ECUT=5.0)
+VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw5.prm#2 $
+
+SECTION VDW_5
+	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			5.0	# Switch to quadratic at E=ECUT*kij
+	E0			1.5	# At r=0, E=E0*ECUT*kij
+	TRACE			0
+END_SECTION