diff galaxy-tools/tools/rdock/data/sf/RbtSolvGridSF.prm @ 2:0faa03a92843 draft default tip

Uploaded

--- a/galaxy-tools/tools/rdock/data/sf/RbtSolvGridSF.prm	Fri Aug 26 09:55:15 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,104 +0,0 @@
-RBT_PARAMETER_FILE_V1.00
-TITLE Intermolecular scoring function (with SOLVATION, grid-based VDW)
-VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtSolvGridSF.prm#3 $
-
-################################################################################
-# Constant scoring function
-# Represents loss of translation, rotational entropy of ligand
-SECTION CONST
-	SCORING_FUNCTION	RbtConstSF
-	WEIGHT			+5.4
-END_SECTION
-
-################################################################################
-# Rotational scoring function
-# Represents loss of torsional entropy of ligand
-SECTION ROT
-	SCORING_FUNCTION	RbtRotSF
-	WEIGHT			+1.0
-END_SECTION
-
-################################################################################
-# Pseudo SFs for setting up atomic attributes for polar and lipo atoms
-SECTION SETUP_POLAR
-	SCORING_FUNCTION	RbtSetupPolarSF
-	RADIUS			5.0
-	NORM			25
-	POWER			0.5
-	CHGFACTOR		0.5
-	GUANFACTOR		0.5
-END_SECTION
-
-################################################################################
-# Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor)
-SECTION POLAR
-	SCORING_FUNCTION	RbtPolarIdxSF
-	WEIGHT			5.0
-	R12FACTOR		1.0
-	R12INCR			0.05
-	DR12MIN		 	0.25
-	DR12MAX		 	0.6
-	A1			180.0
-	DA1MIN			30.0
-	DA1MAX			80.0
-	A2			180.0
-	DA2MIN			60.0
-	DA2MAX			100.0
-	INCMETAL		TRUE
-	INCHBD			TRUE
-	INCHBA			TRUE
-	INCGUAN			TRUE
-	GUAN_PLANE		TRUE
-	ABS_DR12		TRUE
-	GRIDSTEP		0.5
-	RANGE			4.41
-	INCR			2.46
-	ATTR			TRUE
-	LP_OSP2			TRUE
-	LP_PHI			45
-	LP_DPHIMIN		15
-	LP_DPHIMAX		30	
-	LP_DTHETAMIN		20
-	LP_DTHETAMAX		60
-END_SECTION
-
-################################################################################
-#
-# VDW SCORING FUNCTIONS
-# Two precalculated grids are loaded with different values of ECUT
-# Each is initially disabled
-# We also load an indexed-grid version which is enabled
-#
-SECTION VDW1
-	SCORING_FUNCTION	RbtVdwGridSF
-	WEIGHT			1.5
-        GRID		        _vdw1.grd
-	SMOOTHED		FALSE
-        ENABLED			FALSE
-END_SECTION
-
-SECTION VDW5
-	SCORING_FUNCTION	RbtVdwGridSF
-	WEIGHT			1.5
-        GRID		        _vdw5.grd
-	SMOOTHED		FALSE
-        ENABLED			FALSE
-END_SECTION
-
-SECTION VDW
-	SCORING_FUNCTION	RbtVdwIdxSF
-	WEIGHT			1.5
-	USE_4_8			FALSE
-	USE_TRIPOS		FALSE
-	RMAX			1.5
-	ECUT			120.0
-	E0			1.5
-END_SECTION
-
-################################################################################
-# Desolvation scoring function
-SECTION SOLV
-        SCORING_FUNCTION        RbtSAIdxSF
-	WEIGHT			0.5
-	GRIDSTEP		0.5
-END_SECTION