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

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planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 75f2b4087722
children
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE Intra-ligand scoring function
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtIntraSF.prm#2 $
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4
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5 SECTION VDW
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6 SCORING_FUNCTION RbtVdwIntraSF
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7 WEIGHT 1.0
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8 USE_4_8 FALSE
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9 USE_TRIPOS TRUE
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10 RMAX 1.5
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11 ECUT 120
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12 E0 1.5
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13 END_SECTION
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14
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15 SECTION POLAR
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16 SCORING_FUNCTION RbtPolarIntraSF
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17 WEIGHT 3.4
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18 R12FACTOR 1.0
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19 R12INCR 0.05
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20 DR12MIN 0.25
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21 DR12MAX 0.6
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22 A1 180.0
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23 DA1MIN 30.0
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24 DA1MAX 80.0
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25 A2 180.0
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26 DA2MIN 60.0
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27 DA2MAX 100.0
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28 INCMETAL TRUE
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29 INCHBD TRUE
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30 INCHBA TRUE
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31 INCGUAN TRUE
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32 GUAN_PLANE TRUE
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33 ABS_DR12 TRUE
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34 RANGE 4.41
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35 ATTR TRUE
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36 TRACE 0
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37 LP_OSP2 TRUE
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38 LP_PHI 45
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39 LP_DPHIMIN 15
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40 LP_DPHIMAX 30
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41 LP_DTHETAMIN 20
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42 LP_DTHETAMAX 60
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43 END_SECTION
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44
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45 SECTION REPUL
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46 SCORING_FUNCTION RbtPolarIntraSF
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47 WEIGHT 5.0
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48 R12FACTOR 1.0
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49 R12INCR 0.6
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50 DR12MIN 0.25
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51 DR12MAX 1.1
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52 A1 180.0
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53 DA1MIN 30.0
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54 DA1MAX 60.0
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55 A2 180.0
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56 DA2MIN 30.0
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57 DA2MAX 60.0
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58 INCMETAL TRUE
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59 INCHBD TRUE
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60 INCHBA TRUE
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61 INCGUAN TRUE
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62 GUAN_PLANE FALSE
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63 ABS_DR12 FALSE
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64 RANGE 5.32
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65 ATTR FALSE
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66 LP_OSP2 FALSE
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67 END_SECTION
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68
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69 SECTION DIHEDRAL
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70 SCORING_FUNCTION RbtDihedralIntraSF
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71 WEIGHT 0.5
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72 IMPL_H_CORR TRUE
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73 END_SECTION