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

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author dzesikah
date Fri, 26 Aug 2016 10:19:49 -0400
parents ad4bc82457e5
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1:ad4bc82457e5 2:0faa03a92843
1 RBT_PARAMETER_FILE_V1.00
2 TITLE Intermolecular scoring function (with SOLVATION, grid-based VDW)
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtSolvGridSF.prm#3 $
4
5 ################################################################################
6 # Constant scoring function
7 # Represents loss of translation, rotational entropy of ligand
8 SECTION CONST
9 SCORING_FUNCTION RbtConstSF
10 WEIGHT +5.4
11 END_SECTION
12
13 ################################################################################
14 # Rotational scoring function
15 # Represents loss of torsional entropy of ligand
16 SECTION ROT
17 SCORING_FUNCTION RbtRotSF
18 WEIGHT +1.0
19 END_SECTION
20
21 ################################################################################
22 # Pseudo SFs for setting up atomic attributes for polar and lipo atoms
23 SECTION SETUP_POLAR
24 SCORING_FUNCTION RbtSetupPolarSF
25 RADIUS 5.0
26 NORM 25
27 POWER 0.5
28 CHGFACTOR 0.5
29 GUANFACTOR 0.5
30 END_SECTION
31
32 ################################################################################
33 # Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor)
34 SECTION POLAR
35 SCORING_FUNCTION RbtPolarIdxSF
36 WEIGHT 5.0
37 R12FACTOR 1.0
38 R12INCR 0.05
39 DR12MIN 0.25
40 DR12MAX 0.6
41 A1 180.0
42 DA1MIN 30.0
43 DA1MAX 80.0
44 A2 180.0
45 DA2MIN 60.0
46 DA2MAX 100.0
47 INCMETAL TRUE
48 INCHBD TRUE
49 INCHBA TRUE
50 INCGUAN TRUE
51 GUAN_PLANE TRUE
52 ABS_DR12 TRUE
53 GRIDSTEP 0.5
54 RANGE 4.41
55 INCR 2.46
56 ATTR TRUE
57 LP_OSP2 TRUE
58 LP_PHI 45
59 LP_DPHIMIN 15
60 LP_DPHIMAX 30
61 LP_DTHETAMIN 20
62 LP_DTHETAMAX 60
63 END_SECTION
64
65 ################################################################################
66 #
67 # VDW SCORING FUNCTIONS
68 # Two precalculated grids are loaded with different values of ECUT
69 # Each is initially disabled
70 # We also load an indexed-grid version which is enabled
71 #
72 SECTION VDW1
73 SCORING_FUNCTION RbtVdwGridSF
74 WEIGHT 1.5
75 GRID _vdw1.grd
76 SMOOTHED FALSE
77 ENABLED FALSE
78 END_SECTION
79
80 SECTION VDW5
81 SCORING_FUNCTION RbtVdwGridSF
82 WEIGHT 1.5
83 GRID _vdw5.grd
84 SMOOTHED FALSE
85 ENABLED FALSE
86 END_SECTION
87
88 SECTION VDW
89 SCORING_FUNCTION RbtVdwIdxSF
90 WEIGHT 1.5
91 USE_4_8 FALSE
92 USE_TRIPOS FALSE
93 RMAX 1.5
94 ECUT 120.0
95 E0 1.5
96 END_SECTION
97
98 ################################################################################
99 # Desolvation scoring function
100 SECTION SOLV
101 SCORING_FUNCTION RbtSAIdxSF
102 WEIGHT 0.5
103 GRIDSTEP 0.5
104 END_SECTION