PARAM/torsion_631Gdp_old_ext.parm

   1 3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
   2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 0
   3 6 0 ** Gly-D-Pro-reg
   4      1                   -1.02141E+00      -1.21787E+00
   5      2                    2.66194E-03       1.01052E-02
   6      3                    1.41880E-02      -1.29145E-02
   7      4                   -5.54912E-02      -1.54449E-02
   8      5                    2.72669E-02       4.68748E-02
   9      6                    7.92569E-03      -3.12502E-02
  10 6 0 ** Gly-D-Ala-reg
  11      1                    9.97046E-02       2.66476E-01
  12      2                   -1.69687E-02      -4.91316E-02
  13      3                    2.50219E-01      -6.24989E-02
  14      4                   -1.52445E-01      -1.24202E-01
  15      5                   -9.21242E-03      -9.52846E-04
  16      6                    6.34622E-03      -4.58307E-03
  17  6 0 ************ G-G
  18      1                    4.03053E-03       0.0
  19      2                   -4.90330E-03       0.0
  20      3                    2.70952E-01       0.0
  21      4                   -7.20927E-02       0.0
  22      5                   -3.66258E-03       0.0
  23      6                   -6.34294E-03       0.0
  24  6 0 ************ G-A
  25      1                    1.27465E-02      -1.01763E-01
  26      2                   -8.41985E-03       1.18716E-02
  27      3                    2.50582E-01       3.30235E-02
  28      4                   -1.02631E-01       1.46337E-01
  29      5                    6.63161E-03       8.86275E-03
  30      6                   -6.81049E-03       8.71641E-03
  31 10 0 ************ G-P
  32      1                   -1.14953E+00       1.29720E+00
  33      2                   -1.08859E-03      -1.20321E-02
  34      3                    4.04229E-01       2.92750E-01
  35      4                   -2.41994E-01       5.38295E-02
  36      5                    4.31804E-02      -6.56306E-02
  37      6                    4.29080E-02       1.38685E-01
  38      7                   -6.31286E-02      -2.65338E-02
  39      8                    1.46743E-02      -3.26658E-03
  40      9                   -1.33460E-02       3.01470E-02
  41      0                   -1.11258E-02      -3.15723E-02
  42 6 0 ** L-Ala-D-Pro-reg
  43      1                   -3.67336E+00       1.98471E+00
  44      2                   -6.26727E-01      -8.14864E-02
  45      3                    2.43704E-02      -1.02431E+00
  46      4                    3.16312E-01       1.87132E-01
  47      5                    2.66420E-01       1.43927E-01
  48      6                   -2.65977E-01       5.94169E-02
  49 6 0 ** L-Ala-D-Ala-reg
  50      1                   -7.75462E-01       4.16758E-01
  51      2                    2.23510E-02       6.78839E-02
  52      3                    2.54868E-01      -8.31567E-02
  53      4                   -7.10523E-02      -1.74577E-01
  54      5                    3.33282E-02       3.98392E-02
  55      6                    1.56054E-04      -1.41661E-02
  56  6 0 ************ A-G
  57      1                    5.14830E-03       9.48478E-02
  58      2                   -8.85552E-02       1.20661E-01
  59      3                    2.65903E-01      -8.99192E-02
  60      4                   -6.16552E-02      -6.07952E-02
  61      5                    2.19209E-02      -3.09487E-02
  62      6                   -1.58136E-02      -1.74252E-02
  63  6 0 ************ A-A
  64      1                    1.05084E+00      -1.83406E-03
  65      2                    2.56198E-01       3.75825E-02
  66      3                    2.97224E-01      -6.65886E-03
  67      4                   -9.30144E-02       2.78499E-02
  68      5                    2.69127E-02      -2.79813E-03
  69      6                   -5.69348E-03      -5.76679E-03
  70 10 0 ************ A-P
  71      1                    1.97348E+00       3.61809E+00
  72      2                    3.25172E-01       6.93324E-01
  73      3                    7.44811E-01       2.28853E-01
  74      4                   -1.11515E-02       4.21766E-01
  75      5                   -1.09160E-01       4.09945E-02
  76      6                    1.08618E-01       6.71048E-03
  77      7                    1.21785E-02       9.37813E-02
  78      8                   -2.77282E-02       2.84981E-02
  79      9                    2.15879E-02       1.85528E-02
  80      0                   -8.56980E-03       3.92482E-02
  81 6 0 ** L-Pro-D-Pro-reg
  82      1                   -3.40143E+00      -3.68917E+00
  83      2                   -1.79356E+00       1.27378E+00
  84      3                    1.52538E+00       1.51128E-01
  85      4                   -1.16399E-01      -9.80625E-01
  86      5                   -5.43709E-01       4.32254E-01
  87      6                    3.39955E-01       1.28204E-01
  88 6 0 ** L-Pro-D-Ala-reg
  89      1                   -7.91570E-01       1.00745E+00
  90      2                    2.89816E-03      -1.42421E-01
  91      3                    2.00092E-01      -1.46860E-01
  92      4                    4.75906E-02       1.23842E-01
  93      5                   -2.88990E-02      -2.23460E-02
  94      6                    8.92327E-03      -2.80002E-02
  95 10 0 ************ P-G
  96      1                    2.12359E-02       4.05506E-02
  97      2                   -1.19424E-01       2.91087E-01
  98      3                    3.81770E-01      -1.11839E-01
  99      4                   -9.75339E-02      -7.60089E-02
 100      5                   -5.00214E-02       3.42037E-02
 101      6                    8.12296E-02       3.98713E-02
 102      7                   -1.21613E-02      -4.57682E-02
 103      8                    6.95870E-03       2.28245E-02
 104      9                    2.02598E-02      -2.00100E-02
 105      0                   -1.48685E-02      -1.09627E-02
 106 10 0 ************ P-A
 107      1                    1.40539E+00      -7.42879E-01
 108      2                    9.21075E-02      -1.17205E-01
 109      3                    4.49479E-01       3.82888E-02
 110      4                    8.11975E-02      -3.35594E-02
 111      5                   -9.88964E-03      -4.63759E-02
 112      6                    8.58396E-02       4.22362E-02
 113      7                    2.73049E-02      -5.43392E-02
 114      8                   -4.18620E-03      -1.04889E-02
 115      9                    1.06804E-02      -7.89066E-03
 116      0                   -5.01879E-03      -1.20569E-02
 117 10 0 ************ P-P
 118      1                    4.23219E+00       1.42318E+00
 119      2                    1.24967E+00      -2.32575E-01
 120      3                    5.38690E-01      -4.25507E-01
 121      4                    4.01096E-01      -6.42186E-01
 122      5                    2.52852E-01      -2.32257E-01
 123      6                   -3.06406E-02      -2.48617E-01
 124      7                   -1.68086E-02      -1.55069E-01
 125      8                   -9.68421E-02      -1.80718E-01
 126      9                   -2.73541E-02      -1.36915E-01
 127      0                   -6.08829E-02      -6.71426E-02
 128  0 0 ** Gly-D-Pro-reg
 129  0 0 ** Gly-D-Ala-reg
 130  6 0 ************ G-G
 131      1                    4.03053E-03       0.0
 132      2                   -4.90330E-03       0.0
 133      3                    2.70952E-01       0.0
 134      4                   -7.20927E-02       0.0
 135      5                   -3.66258E-03       0.0
 136      6                   -6.34294E-03       0.0
 137  6 0 ************ G-A
 138      1                    1.27465E-02      -1.01763E-01
 139      2                   -8.41985E-03       1.18716E-02
 140      3                    2.50582E-01       3.30235E-02
 141      4                   -1.02631E-01       1.46337E-01
 142      5                    6.63161E-03       8.86275E-03
 143      6                   -6.81049E-03       8.71641E-03
 144 10 0 ************ G-P
 145      1                   -1.14953E+00       1.29720E+00
 146      2                   -1.08859E-03      -1.20321E-02
 147      3                    4.04229E-01       2.92750E-01
 148      4                   -2.41994E-01       5.38295E-02
 149      5                    4.31804E-02      -6.56306E-02
 150      6                    4.29080E-02       1.38685E-01
 151      7                   -6.31286E-02      -2.65338E-02
 152      8                    1.46743E-02      -3.26658E-03
 153      9                   -1.33460E-02       3.01470E-02
 154      0                   -1.11258E-02      -3.15723E-02
 155  0 0 ****** Ala-D-Pro
 156  0 0 ****** Ala-D-Ala
 157  6 0 ************ A-G
 158      1                    5.14830E-03       9.48478E-02
 159      2                   -8.85552E-02       1.20661E-01
 160      3                    2.65903E-01      -8.99192E-02
 161      4                   -6.16552E-02      -6.07952E-02
 162      5                    2.19209E-02      -3.09487E-02
 163      6                   -1.58136E-02      -1.74252E-02
 164  6 0 ************ A-A
 165      1                    1.05084E+00      -1.83406E-03
 166      2                    2.56198E-01       3.75825E-02
 167      3                    2.97224E-01      -6.65886E-03
 168      4                   -9.30144E-02       2.78499E-02
 169      5                    2.69127E-02      -2.79813E-03
 170      6                   -5.69348E-03      -5.76679E-03
 171 10 0 ************ A-P
 172      1                    1.97348E+00       3.61809E+00
 173      2                    3.25172E-01       6.93324E-01
 174      3                    7.44811E-01       2.28853E-01
 175      4                   -1.11515E-02       4.21766E-01
 176      5                   -1.09160E-01       4.09945E-02
 177      6                    1.08618E-01       6.71048E-03
 178      7                    1.21785E-02       9.37813E-02
 179      8                   -2.77282E-02       2.84981E-02
 180      9                    2.15879E-02       1.85528E-02
 181      0                   -8.56980E-03       3.92482E-02
 182  0 0 ** Pro-D-Por
 183  0 0 ** Pro-D-Ala
 184 10 0 ************ P-G
 185      1                    2.12359E-02       4.05506E-02
 186      2                   -1.19424E-01       2.91087E-01
 187      3                    3.81770E-01      -1.11839E-01
 188      4                   -9.75339E-02      -7.60089E-02
 189      5                   -5.00214E-02       3.42037E-02
 190      6                    8.12296E-02       3.98713E-02
 191      7                   -1.21613E-02      -4.57682E-02
 192      8                    6.95870E-03       2.28245E-02
 193      9                    2.02598E-02      -2.00100E-02
 194      0                   -1.48685E-02      -1.09627E-02
 195 10 0 ************ P-A
 196      1                    1.40539E+00      -7.42879E-01
 197      2                    9.21075E-02      -1.17205E-01
 198      3                    4.49479E-01       3.82888E-02
 199      4                    8.11975E-02      -3.35594E-02
 200      5                   -9.88964E-03      -4.63759E-02
 201      6                    8.58396E-02       4.22362E-02
 202      7                    2.73049E-02      -5.43392E-02
 203      8                   -4.18620E-03      -1.04889E-02
 204      9                    1.06804E-02      -7.89066E-03
 205      0                   -5.01879E-03      -1.20569E-02
 206 10 0 ************ P-P
 207      1                    4.23219E+00       1.42318E+00
 208      2                    1.24967E+00      -2.32575E-01
 209      3                    5.38690E-01      -4.25507E-01
 210      4                    4.01096E-01      -6.42186E-01
 211      5                    2.52852E-01      -2.32257E-01
 212      6                   -3.06406E-02      -2.48617E-01
 213      7                   -1.68086E-02      -1.55069E-01
 214      8                   -9.68421E-02      -1.80718E-01
 215      9                   -2.73541E-02      -1.36915E-01
 216      0                   -6.08829E-02      -6.71426E-02