|
0
|
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
|
