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comparison tools/rdock/data/sf/RbtIntraSF.prm @ 3:279ba0732f87 draft default tip

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author marpiech
date Mon, 29 Aug 2016 09:07:58 -0400
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2:7e52b8fb2df4 3:279ba0732f87
1 RBT_PARAMETER_FILE_V1.00
2 TITLE Intra-ligand scoring function
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtIntraSF.prm#2 $
4
5 SECTION VDW
6 SCORING_FUNCTION RbtVdwIntraSF
7 WEIGHT 1.0
8 USE_4_8 FALSE
9 USE_TRIPOS TRUE
10 RMAX 1.5
11 ECUT 120
12 E0 1.5
13 END_SECTION
14
15 SECTION POLAR
16 SCORING_FUNCTION RbtPolarIntraSF
17 WEIGHT 3.4
18 R12FACTOR 1.0
19 R12INCR 0.05
20 DR12MIN 0.25
21 DR12MAX 0.6
22 A1 180.0
23 DA1MIN 30.0
24 DA1MAX 80.0
25 A2 180.0
26 DA2MIN 60.0
27 DA2MAX 100.0
28 INCMETAL TRUE
29 INCHBD TRUE
30 INCHBA TRUE
31 INCGUAN TRUE
32 GUAN_PLANE TRUE
33 ABS_DR12 TRUE
34 RANGE 4.41
35 ATTR TRUE
36 TRACE 0
37 LP_OSP2 TRUE
38 LP_PHI 45
39 LP_DPHIMIN 15
40 LP_DPHIMAX 30
41 LP_DTHETAMIN 20
42 LP_DTHETAMAX 60
43 END_SECTION
44
45 SECTION REPUL
46 SCORING_FUNCTION RbtPolarIntraSF
47 WEIGHT 5.0
48 R12FACTOR 1.0
49 R12INCR 0.6
50 DR12MIN 0.25
51 DR12MAX 1.1
52 A1 180.0
53 DA1MIN 30.0
54 DA1MAX 60.0
55 A2 180.0
56 DA2MIN 30.0
57 DA2MAX 60.0
58 INCMETAL TRUE
59 INCHBD TRUE
60 INCHBA TRUE
61 INCGUAN TRUE
62 GUAN_PLANE FALSE
63 ABS_DR12 FALSE
64 RANGE 5.32
65 ATTR FALSE
66 LP_OSP2 FALSE
67 END_SECTION
68
69 SECTION DIHEDRAL
70 SCORING_FUNCTION RbtDihedralIntraSF
71 WEIGHT 0.5
72 IMPL_H_CORR TRUE
73 END_SECTION