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annotate tools/rdock/data/sf/RbtSolvGridSF.prm @ 5:a2f9c8a46a4b draft default tip

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author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE Intermolecular scoring function (with SOLVATION, grid-based VDW)
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtSolvGridSF.prm#3 $
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4
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5 ################################################################################
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6 # Constant scoring function
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7 # Represents loss of translation, rotational entropy of ligand
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8 SECTION CONST
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9 SCORING_FUNCTION RbtConstSF
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10 WEIGHT +5.4
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11 END_SECTION
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12
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13 ################################################################################
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14 # Rotational scoring function
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15 # Represents loss of torsional entropy of ligand
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16 SECTION ROT
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17 SCORING_FUNCTION RbtRotSF
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18 WEIGHT +1.0
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19 END_SECTION
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20
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21 ################################################################################
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22 # Pseudo SFs for setting up atomic attributes for polar and lipo atoms
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23 SECTION SETUP_POLAR
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24 SCORING_FUNCTION RbtSetupPolarSF
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25 RADIUS 5.0
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26 NORM 25
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27 POWER 0.5
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28 CHGFACTOR 0.5
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29 GUANFACTOR 0.5
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30 END_SECTION
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31
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32 ################################################################################
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33 # Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor)
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34 SECTION POLAR
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35 SCORING_FUNCTION RbtPolarIdxSF
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36 WEIGHT 5.0
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37 R12FACTOR 1.0
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38 R12INCR 0.05
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39 DR12MIN 0.25
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40 DR12MAX 0.6
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41 A1 180.0
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42 DA1MIN 30.0
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43 DA1MAX 80.0
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44 A2 180.0
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45 DA2MIN 60.0
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46 DA2MAX 100.0
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47 INCMETAL TRUE
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48 INCHBD TRUE
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49 INCHBA TRUE
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50 INCGUAN TRUE
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51 GUAN_PLANE TRUE
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52 ABS_DR12 TRUE
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53 GRIDSTEP 0.5
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54 RANGE 4.41
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55 INCR 2.46
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56 ATTR TRUE
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57 LP_OSP2 TRUE
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58 LP_PHI 45
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59 LP_DPHIMIN 15
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60 LP_DPHIMAX 30
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61 LP_DTHETAMIN 20
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62 LP_DTHETAMAX 60
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63 END_SECTION
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64
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65 ################################################################################
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66 #
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67 # VDW SCORING FUNCTIONS
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68 # Two precalculated grids are loaded with different values of ECUT
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69 # Each is initially disabled
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70 # We also load an indexed-grid version which is enabled
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71 #
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72 SECTION VDW1
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73 SCORING_FUNCTION RbtVdwGridSF
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74 WEIGHT 1.5
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75 GRID _vdw1.grd
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76 SMOOTHED FALSE
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77 ENABLED FALSE
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78 END_SECTION
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79
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80 SECTION VDW5
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81 SCORING_FUNCTION RbtVdwGridSF
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82 WEIGHT 1.5
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83 GRID _vdw5.grd
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84 SMOOTHED FALSE
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85 ENABLED FALSE
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86 END_SECTION
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87
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88 SECTION VDW
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89 SCORING_FUNCTION RbtVdwIdxSF
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90 WEIGHT 1.5
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91 USE_4_8 FALSE
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92 USE_TRIPOS FALSE
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93 RMAX 1.5
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94 ECUT 120.0
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95 E0 1.5
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96 END_SECTION
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97
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98 ################################################################################
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99 # Desolvation scoring function
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100 SECTION SOLV
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101 SCORING_FUNCTION RbtSAIdxSF
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102 WEIGHT 0.5
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103 GRIDSTEP 0.5
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104 END_SECTION