AMBER Archive (2008)

Subject: AMBER: [Fwd: segmentation fault in nmode]

From: Guillaume Renvez (grenvez_at_laas.fr)
Date: Mon Jun 16 2008 - 09:31:12 CDT

attached mail follows:

Hi amber users,
I'm trying to do a normal mode calculation (with nmode, Amber 8) with
the flag ipol = 1, but the program crashes quickly with a "segmentation
fault" error message. if I turn it to 0, I don't have this message
anymore. I've already done a minimisation with sander with that flag on
(using the ff02 force field), and it worked fine. I've attached my input
files to this message.
thanks in advance if you have any suggestion in this regard
 
   guillaume

calcul des modes normaux
 &data
  ntrun=1,
  nprint=1,
  nvect=324,
  dielc = 1.0, scnb = 2.0, scee = 1.0,
  ntx=1,
  ntxO=1,
  nsave=2,
  ivform=2,
  maxcyc=5,
  drms=0.1,
  idiel = 1,
  ipol = 1,
  cut=12
 /

MOL
  108
  -0.0780850 0.1992555 0.3497002 1.4726264 0.1750084 0.3809129
   2.1429918 1.5325199 0.2235076 3.3263333 1.5617196 -0.4059119
   1.6034480 2.5330850 0.6358715 -0.5201054 -0.7045486 0.5942762
   1.8173660 -0.1995018 1.3487505 1.8507204 -0.4604045 -0.4235399
  -0.4274257 0.9243536 1.0114722 -0.4354426 0.4953141 -0.5796194
   4.0408578 2.8169367 -0.7495567 3.2302423 3.7833479 -1.6232663
   3.5408604 5.0835115 -1.5134980 2.3727714 3.4134130 -2.3964238
   3.8010371 0.6990190 -0.6100037 5.3855961 2.4694662 -1.4314261
   6.2395933 1.5672461 -0.5870582 6.0136198 1.2710506 0.5556726
   7.2851028 1.0216036 -1.1759715 4.2372175 3.3646034 0.1784213
   5.9582026 3.3758606 -1.6299267 5.1984664 1.9820093 -2.3903278
   7.5150796 1.2308590 -2.1277673 7.8434388 0.4130183 -0.6050747
   2.8500155 6.1669906 -2.2464577 3.7116778 7.4337437 -2.3689792
   3.3747313 8.3056862 -3.3301737 4.6370052 7.6591634 -1.6178145
   4.2704684 5.3671705 -0.8788325 1.5139193 6.4465772 -1.5069570
   0.5792187 7.3266548 -2.2809321 0.7107841 7.6036625 -3.4468224
  -0.4171899 7.8477198 -1.5945956 2.6481174 5.8397768 -3.2724509
   1.7177270 6.9019780 -0.5362320 0.9844393 5.5110800 -1.3213222
  -0.5359013 7.6531499 -0.6216728 -1.0072267 8.5184522 -2.0805716
   3.9171516 9.6773672 -3.4573632 3.0281634 10.5945559 -4.3093664
   2.6244071 11.7400810 -3.7334279 2.6851876 10.3337679 -5.4416356
   2.5199022 8.0916513 -3.8404211 5.3490958 9.6494640 -4.0395139
   5.9951650 11.0541378 -3.9720679 7.3980118 11.0858671 -4.4988311
   7.7194468 11.5896920 -5.5442200 8.3320590 10.5254538 -3.7529625
   3.9538323 10.1178789 -2.4567070 5.3211639 9.2942218 -5.0743402
   5.9583834 8.9425258 -3.4709517 5.9982281 11.4296191 -2.9473605
   5.4175813 11.7516892 -4.5761958 8.0968565 10.1069677 -2.8744721
   9.2661330 10.5626751 -4.1118214 1.5947700 12.6481853 -4.3065545
   1.8973133 14.1387678 -4.1005983 2.9486944 14.5993300 -4.7998485
   1.2980968 14.8628119 -3.3338777 2.9453469 11.9170712 -2.7969667
   0.1815128 12.2611571 -3.7975816 -0.2931753 10.8990892 -4.3686448
  -1.6309854 10.4723387 -3.8393033 -1.8099156 9.9416481 -2.7720914
  -2.6802895 10.6738387 -4.6124644 1.5924714 12.5397944 -5.3956446
  -0.5295540 13.0300418 -4.1052088 0.1772110 12.2362614 -2.7038522
   0.4012926 10.1087341 -4.0928867 -0.3205957 10.9353338 -5.4593398
  -2.5707274 11.1009816 -5.5137947 -3.5471472 10.2961003 -4.2837830
   3.6364974 15.9125446 -4.6453350 2.8625425 17.2067260 -4.9781373
   1.5729464 17.2775583 -4.6234805 3.3643160 18.1346749 -5.5760457
   3.4341495 13.9104971 -5.3489075 4.9536007 15.8537568 -5.4537868
   5.7963193 14.6696065 -5.0829660 5.8720548 14.1914711 -3.9810063
   6.4413168 14.0840906 -6.0730008 3.8828740 16.0298311 -3.5854633
   5.5547579 16.7452922 -5.2732721 4.7249254 15.8227216 -6.5208516
   6.3969512 14.4501315 -7.0014506 6.9995470 13.2690540 -5.8459259
   0.6806189 18.4364753 -4.8753553 1.2236370 19.8225493 -4.5028649
   0.9028625 20.8574037 -5.0297317 1.5456789 19.9974899 -3.2801122
   1.2041639 16.4802844 -4.1113664 -0.6975598 18.2199606 -4.2128109
  -1.4161816 16.9267447 -4.5739608 -1.7955645 16.0343012 -3.5686024
  -2.4934925 14.8700884 -3.8880060 -2.7910821 14.5880378 -5.2143057
  -2.4074071 15.4613064 -6.2224658 -1.7275587 16.6370836 -5.9044092
  -3.4679238 13.4567494 -5.5145197 0.5336841 18.5024339 -5.9560395
  -1.3499633 19.0559101 -4.4768914 -0.5683473 18.2673705 -3.1284774
  -1.5492688 16.2474383 -2.5300362 -1.4468379 17.3297089 -6.6950621
  -2.7868233 14.1845209 -3.0980722 -2.6580658 15.2292629 -7.2532774
  -3.7822846 13.0906089 -4.6702518 1.5205300 20.9646621 -3.4150510


%VERSION VERSION_STAMP = V0001.000 DATE = 06/12/08 17:31:33
%FLAG TITLE
%FORMAT(20a4)
MOL
%FLAG POINTERS
%FORMAT(10I8)
     108 11 49 59 106 79 225 137 0 0
     573 1 59 79 137 17 33 23 13 0
       0 0 0 0 0 0 0 0 108 0
       0
%FLAG ATOM_NAME
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H8 H9 H10 H11 C7 C8 N5 O4 H12 C9 C10 O5 N6 H13 H14 H15 H16 H17 C11 C12
N7 O6 H18 C13 C14 C15 O7 N8 H19 H20 H21 H22 H23 H24 H25 C16 C17 N9 O8 H26
C18 C19 C20 O9 N10 H27 H28 H29 H30 H31 H32 H33 C21 C22 N11 O10 H34 C23 C24 O11
N12 H35 H36 H37 H38 H39 C25 C26 O12 O13 H40 C27 C28 C29 C30 C31 C32 C33 O14 H41
H42 H43 H44 H45 H46 H47 H48 H49
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  8.59363668E+00 2.39987691E+00 2.13018687E+00 8.72848170E+00 8.59545891E+00
  1.11338253E+00 1.20267180E+01 -1.02901328E+01 -1.09916914E+01 6.02975907E+00
 -3.25996947E+00 1.19046286E+01 -1.08987576E+01 -1.22472078E+01 1.91151927E+00
  1.94249718E+00 1.33569459E+00 5.85300276E+00 6.12087057E+00 1.03320441E+00
  1.19939179E+01 -1.03338663E+01 -1.12613814E+01 6.14091510E+00 -3.34014759E+00
  1.21633852E+01 -1.17278723E+01 -1.22326300E+01 1.96436394E+00 1.24093863E+00
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 -1.05270227E+01 -1.06126675E+01 6.57096138E+00 -1.42680609E+00 -3.12330222E+00
  1.25296535E+01 -1.14946268E+01 -1.21834298E+01 1.15164936E+00 1.37031696E+00
  1.12613814E+00 1.29013884E+00 1.50333975E+00 5.80380255E+00 5.92589196E+00
  7.56225450E-01 1.21615630E+01 -1.03138218E+01 -1.09698246E+01 5.90402520E+00
 -1.34116128E+00 -3.07410201E+00 1.24713421E+01 -1.19228509E+01 -1.22289855E+01
  1.65276261E+00 1.31382783E+00 1.25369424E+00 1.62907362E+00 1.20996072E+00
  6.04798137E+00 5.85118053E+00 1.14071598E+00 1.19738733E+01 -1.06272454E+01
 -1.09752913E+01 5.87851398E+00 -3.09050208E+00 1.19483621E+01 -1.15547604E+01
 -1.25059645E+01 1.66734045E+00 1.96436394E+00 1.24276086E+00 5.66349084E+00
  6.57825030E+00 1.53796212E+00 1.13944042E+01 -1.00732874E+01 -1.00951542E+01
  6.47802765E+00 -6.41424960E-01 -2.19214269E+00 -1.21724964E+00 -4.18566231E+00
  2.30329872E+00 -2.95383483E+00 -1.48329522E+00 -9.28790631E+00 1.46325069E+00
  1.31747229E+00 1.15347159E+00 2.58938883E+00 2.61672228E+00 2.43449928E+00
  2.70054486E+00 7.76087757E+00 8.19456831E+00
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  1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
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  1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
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  1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01
  1.40100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01
  1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.00800000E+00
  1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.40100000E+01
  1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01
  1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
  1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
  1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
       1 2 3 1 4 5 6 6 5 5
       2 3 1 4 5 2 3 4 1 7
       8 8 5 5 2 3 1 4 5 2
       3 4 1 7 8 8 5 5 2 3
       1 4 5 2 2 3 4 1 7 8
       8 8 8 5 5 2 3 1 4 5
       2 2 3 4 1 7 8 8 8 8
       5 5 2 3 1 4 5 2 3 4
       1 7 8 8 5 5 2 3 4 9
       5 2 3 3 3 3 3 3 9 7
       8 8 10 10 10 10 11 11
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
       9 10 12 13 4 4 3 2 1 1
      13 13 13 4 2 8 7 5 4 2
       1 1 1 1 13 13 13 4 2 8
       7 5 4 2 1 1 1 1 14 13
      13 4 2 9 10 8 5 4 2 3
       2 1 1 1 1 14 13 13 4 2
       9 10 8 5 4 2 3 2 1 1
       1 1 13 13 13 4 2 8 7 5
       4 2 1 1 1 1 12 9 4 3
       2 10 12 10 8 8 6 6 3 2
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%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
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      56 2 3 5 8 12 17 23 30 38
      47 57 4 5 6 9 13 18 24 31
      39 48 58 7 8 9 10 14 19 25
      32 40 49 59 11 12 13 14 15 20
      26 33 41 50 60 16 17 18 19 20
      21 27 34 42 51 61 22 23 24 25
      26 27 28 35 43 52 62 29 30 31
      32 33 34 35 36 44 53 63 37 38
      39 40 41 42 43 44 45 54 64 46
      47 48 49 50 51 52 53 54 55 65
      56 57 58 59 60 61 62 63 64 65
      66
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
MOL
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
       1
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
  2.93600000E+02 3.69000000E+02 3.28300000E+02 3.38700000E+02 4.78200000E+02
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  3.37300000E+02 4.66400000E+02 3.69600000E+02 3.23500000E+02 4.78400000E+02
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  6.58000000E+01 4.90000000E+01 4.62000000E+01 6.79000000E+01 6.80000000E+01
  4.74000000E+01 6.39000000E+01 4.92000000E+01 7.58000000E+01 6.67000000E+01
  6.59000000E+01 4.98000000E+01 4.05000000E+01 3.90000000E+01 4.60000000E+01
  6.38000000E+01 4.64000000E+01 4.76000000E+01 4.64000000E+01 4.72000000E+01
  3.94000000E+01 3.97000000E+01 6.32000000E+01 6.98000000E+01 6.25000000E+01
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  2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
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      18 4 3 21 4 9 42 8 30 57
      10 36 84 8 45 60 11 45 63 11
      54 66 8 54 69 8 72 99 10 78
     126 8 87 102 11 87 105 11 96 108
       8 96 111 8 114 144 10 120 177 8
     129 147 11 129 150 11 132 153 11 132
     156 11 141 159 8 141 162 8 165 195
      10 171 228 8 180 198 11 180 201 11
     183 204 11 183 207 11 192 210 8 192
     213 8 216 243 10 222 270 8 231 246
      11 231 249 11 240 252 8 240 255 8
     258 297 10 267 321 13 273 300 11 273
     303 11 279 306 16 282 312 16 288 315
      16 291 309 16 294 318 13
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 1 3 6 3 6 9 5 6
      12 6 9 30 7 30 33 3 30 45
       9 33 36 5 33 39 6 36 72 7
      45 48 3 48 51 6 48 54 5 72
      75 3 72 87 9 75 78 5 75 81
       6 78 114 7 87 90 3 90 93 6
      90 96 5 114 117 3 114 129 9 117
     120 5 117 123 6 120 165 7 129 132
       9 132 135 3 135 138 6 135 141 5
     165 168 3 165 180 9 168 171 5 168
     174 6 171 216 7 180 183 9 183 186
       3 186 189 6 186 192 5 216 219 3
     216 231 9 219 222 5 219 225 6 222
     258 7 231 234 3 234 237 6 234 240
       5 258 261 3 258 273 9 261 264 6
     261 267 12 273 276 14 276 279 15 276
     291 15 279 282 15 282 285 15 285 288
      15 285 294 17 288 291 15
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
       0 3 18 2 0 3 21 2 3 0
      15 3 3 0 24 3 3 0 27 3
       6 3 18 6 6 3 21 6 6 9
      42 8 9 30 57 12 15 0 24 13
      15 0 27 13 18 3 21 14 24 0
      27 13 30 9 42 15 30 45 60 17
      30 45 63 17 33 30 57 18 33 36
      84 8 36 72 99 12 45 30 57 19
      48 45 60 20 48 45 63 20 48 54
      66 8 48 54 69 8 60 45 63 21
      66 54 69 22 72 36 84 15 72 87
     102 17 72 87 105 17 75 72 99 18
      75 78 126 8 78 114 144 12 87 72
      99 19 90 87 102 20 90 87 105 20
      90 96 108 8 90 96 111 8 102 87
     105 21 108 96 111 22 114 78 126 15
     114 129 147 17 114 129 150 17 117 114
     144 18 117 120 177 8 120 165 195 12
     129 114 144 19 129 132 153 17 129 132
     156 17 132 129 147 17 132 129 150 17
     135 132 153 20 135 132 156 20 135 141
     159 8 135 141 162 8 147 129 150 21
     153 132 156 21 159 141 162 22 165 120
     177 15 165 180 198 17 165 180 201 17
     168 165 195 18 168 171 228 8 171 216
     243 12 180 165 195 19 180 183 204 17
     180 183 207 17 183 180 198 17 183 180
     201 17 186 183 204 20 186 183 207 20
     186 192 210 8 186 192 213 8 198 180
     201 21 204 183 207 21 210 192 213 22
     216 171 228 15 216 231 246 17 216 231
     249 17 219 216 243 18 219 222 270 8
     222 258 297 12 231 216 243 19 234 231
     246 20 234 231 249 20 234 240 252 8
     234 240 255 8 246 231 249 21 252 240
     255 22 258 222 270 15 258 273 300 17
     258 273 303 17 261 258 297 18 261 267
     321 26 273 258 297 19 276 273 300 29
     276 273 303 29 276 279 306 31 276 291
     309 31 279 282 312 31 282 279 306 31
     285 282 312 31 285 288 315 31 285 294
     318 33 288 291 309 31 291 288 315 31
     300 273 303 21
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 6 1 3 6 9 4 3 6
      12 5 6 9 30 7 9 6 12 9
       9 30 33 10 9 30 45 11 30 33
      36 4 30 33 39 5 30 45 48 16
      33 30 45 16 33 36 72 7 36 33
      39 9 36 72 75 10 36 72 87 11
      45 48 51 5 45 48 54 4 51 48
      54 9 72 75 78 4 72 75 81 5
      72 87 90 16 75 72 87 16 75 78
     114 7 78 75 81 9 78 114 117 10
      78 114 129 11 87 90 93 5 87 90
      96 4 93 90 96 9 114 117 120 4
     114 117 123 5 114 129 132 23 117 114
     129 16 117 120 165 7 120 117 123 9
     120 165 168 10 120 165 180 11 129 132
     135 16 132 135 138 5 132 135 141 4
     138 135 141 9 165 168 171 4 165 168
     174 5 165 180 183 23 168 165 180 16
     168 171 216 7 171 168 174 9 171 216
     219 10 171 216 231 11 180 183 186 16
     183 186 189 5 183 186 192 4 189 186
     192 9 216 219 222 4 216 219 225 5
     216 231 234 16 219 216 231 16 219 222
     258 7 222 219 225 9 222 258 261 10
     222 258 273 11 231 234 237 5 231 234
     240 4 237 234 240 9 258 261 264 5
     258 261 267 24 258 273 276 25 261 258
     273 16 264 261 267 27 273 276 279 28
     273 276 291 28 276 279 282 30 276 291
     288 30 279 276 291 30 279 282 285 30
     282 285 288 30 282 285 294 32 285 288
     291 30 288 285 294 32
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
       3 6 9 42 2 15 0 3 6 3
      24 0 3 6 3 27 0 3 6 3
       6 9 30 57 9 9 6 3 18 1
       9 6 3 21 1 9 30 45 60 3
       9 30 45 63 3 12 6 3 18 1
      12 6 3 21 1 12 6 9 42 12
      12 6 -9 42 2 15 0 3 18 3
      15 0 3 21 3 24 0 3 18 3
      27 0 3 18 3 24 0 3 21 3
      27 0 3 21 3 30 33 36 84 2
      33 30 9 42 9 33 30 45 60 3
      33 30 45 63 3 33 36 72 99 9
      36 33 30 57 1 36 72 87 102 3
      36 72 87 105 3 39 33 30 57 4
      39 33 -30 57 15 39 33 36 84 12
      39 33 -36 84 2 42 9 30 45 9
      42 9 30 57 9 45 48 54 66 2
      45 48 54 69 2 48 45 30 57 3
      51 48 45 60 4 51 48 -45 60 15
      51 48 45 63 4 51 48 -45 63 15
      51 48 54 66 12 51 48 -54 66 2
      51 48 54 69 12 51 48 -54 69 2
      54 48 45 60 1 54 48 45 63 1
      57 30 45 60 3 57 30 45 63 3
      72 75 78 126 2 75 72 36 84 9
      75 72 87 102 3 75 72 87 105 3
      75 78 114 144 9 78 75 72 99 1
      78 114 129 147 3 78 114 129 150 3
      81 75 72 99 4 81 75 -72 99 15
      81 75 78 126 12 81 75 -78 126 2
      84 36 72 87 9 84 36 72 99 9
      87 90 96 108 2 87 90 96 111 2
      90 87 72 99 3 93 90 87 102 4
      93 90 -87 102 15 93 90 87 105 4
      93 90 -87 105 15 93 90 96 108 12
      93 90 -96 108 2 93 90 96 111 12
      93 90 -96 111 2 96 90 87 102 1
      96 90 87 105 1 99 72 87 102 3
      99 72 87 105 3 114 117 120 177 2
     114 129 132 153 16 114 129 132 156 16
     117 114 78 126 9 117 114 129 147 3
     117 114 129 150 3 117 120 165 195 9
     120 117 114 144 1 120 165 180 198 3
     120 165 180 201 3 123 117 114 144 4
     123 117 -114 144 15 123 117 120 177 12
     123 117 -120 177 2 126 78 114 129 9
     126 78 114 144 9 132 129 114 144 3
     132 135 141 159 2 132 135 141 162 2
     135 132 129 147 3 135 132 129 150 3
     138 135 132 153 4 138 135 -132 153 15
     138 135 132 156 4 138 135 -132 156 15
     138 135 141 159 12 138 135 -141 159 2
     138 135 141 162 12 138 135 -141 162 2
     141 135 132 153 1 141 135 132 156 1
     144 114 129 147 3 144 114 129 150 3
     147 129 132 153 17 147 129 132 156 17
     150 129 132 153 17 150 129 132 156 17
     165 168 171 228 2 165 180 183 204 16
     165 180 183 207 16 168 165 120 177 9
     168 165 180 198 3 168 165 180 201 3
     168 171 216 243 9 171 168 165 195 1
     171 216 231 246 3 171 216 231 249 3
     174 168 165 195 4 174 168 -165 195 15
     174 168 171 228 12 174 168 -171 228 2
     177 120 165 180 9 177 120 165 195 9
     183 180 165 195 3 183 186 192 210 2
     183 186 192 213 2 186 183 180 198 3
     186 183 180 201 3 189 186 183 204 4
     189 186 -183 204 15 189 186 183 207 4
     189 186 -183 207 15 189 186 192 210 12
     189 186 -192 210 2 189 186 192 213 12
     189 186 -192 213 2 192 186 183 204 1
     192 186 183 207 1 195 165 180 198 3
     195 165 180 201 3 198 180 183 204 17
     198 180 183 207 17 201 180 183 204 17
     201 180 183 207 17 216 219 222 270 2
     219 216 171 228 9 219 216 231 246 3
     219 216 231 249 3 219 222 258 297 9
     222 219 216 243 1 222 258 273 300 3
     222 258 273 303 3 225 219 216 243 4
     225 219 -216 243 15 225 219 222 270 12
     225 219 -222 270 2 228 171 216 231 9
     228 171 216 243 9 231 234 240 252 2
     231 234 240 255 2 234 231 216 243 3
     237 234 231 246 4 237 234 -231 246 15
     237 234 231 249 4 237 234 -231 249 15
     237 234 240 252 12 237 234 -240 252 2
     237 234 240 255 12 237 234 -240 255 2
     240 234 231 246 1 240 234 231 249 1
     243 216 231 246 3 243 216 231 249 3
     258 261 267 321 18 261 258 222 270 9
     261 258 273 300 3 261 258 273 303 3
     264 261 258 297 4 264 261 -258 297 15
     264 261 267 321 19 264 261 -267 321 18
     267 261 258 297 1 270 222 258 273 9
     270 222 258 297 9 273 276 279 306 20
     273 276 291 309 20 276 273 258 297 3
     276 279 282 312 20 276 291 288 315 20
     279 276 273 300 9 279 276 273 303 9
     279 276 291 309 20 282 285 288 315 20
     282 285 294 318 21 285 282 279 306 20
     285 288 291 309 20 288 285 282 312 20
     288 285 294 318 21 291 276 273 300 9
     291 276 273 303 9 291 276 279 306 20
     294 285 282 312 20 294 285 288 315 20
     297 258 273 300 3 297 258 273 303 3
     306 279 282 312 20 309 291 288 315 20
       6 30 -9 -42 23 33 72 -36 -84 23
      48 66 -54 -69 23 75 114 -78 -126 23
      90 108 -96 -111 23 117 165 -120 -177 23
     135 159 -141 -162 23 168 216 -171 -228 23
     186 210 -192 -213 23 219 258 -222 -270 23
     234 252 -240 -255 23
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 6 9 1 0 3 6 12 1
       3 6 9 30 2 6 9 30 33 4
       6 9 -30 33 5 6 9 30 45 6
       6 9 -30 45 7 6 9 -30 45 8
       9 30 33 36 10 9 30 -33 36 11
       9 30 33 39 1 9 30 45 48 3
      12 6 9 30 2 30 33 36 72 2
      30 45 48 51 1 30 45 48 54 13
      30 45 -48 54 14 33 30 45 48 3
      33 36 72 75 4 33 36 -72 75 5
      33 36 72 87 6 33 36 -72 87 9
      33 36 -72 87 7 33 36 -72 87 8
      36 33 30 45 13 36 33 -30 45 14
      36 72 75 78 10 36 72 -75 78 11
      36 72 75 81 1 36 72 87 90 3
      39 33 30 45 1 39 33 36 72 2
      72 75 78 114 2 72 87 90 93 1
      72 87 90 96 13 72 87 -90 96 14
      75 72 87 90 3 75 78 114 117 4
      75 78 -114 117 5 75 78 114 129 6
      75 78 -114 129 9 75 78 -114 129 7
      75 78 -114 129 8 78 75 72 87 13
      78 75 -72 87 14 78 114 117 120 10
      78 114 -117 120 11 78 114 117 123 1
      78 114 129 132 3 81 75 72 87 1
      81 75 78 114 2 114 117 120 165 2
     114 129 132 135 3 117 114 129 132 3
     117 120 165 168 4 117 120 -165 168 5
     117 120 165 180 6 117 120 -165 180 9
     117 120 -165 180 7 117 120 -165 180 8
     120 117 114 129 13 120 117 -114 129 14
     120 165 168 171 10 120 165 -168 171 11
     120 165 168 174 1 120 165 180 183 3
     123 117 114 129 1 123 117 120 165 2
     129 132 135 138 1 129 132 135 141 13
     129 132 -135 141 14 165 168 171 216 2
     165 180 183 186 3 168 165 180 183 3
     168 171 216 219 4 168 171 -216 219 5
     168 171 216 231 6 168 171 -216 231 9
     168 171 -216 231 7 168 171 -216 231 8
     171 168 165 180 13 171 168 -165 180 14
     171 216 219 222 10 171 216 -219 222 11
     171 216 219 225 1 171 216 231 234 3
     174 168 165 180 1 174 168 171 216 2
     180 183 186 189 1 180 183 186 192 13
     180 183 -186 192 14 216 219 222 258 2
     216 231 234 237 1 216 231 234 240 13
     216 231 -234 240 14 219 216 231 234 3
     219 222 258 261 4 219 222 -258 261 5
     219 222 258 273 6 219 222 -258 273 9
     219 222 -258 273 7 219 222 -258 273 8
     222 219 216 231 13 222 219 -216 231 14
     222 258 261 264 1 222 258 261 267 1
     222 258 273 276 3 225 219 216 231 1
     225 219 222 258 2 258 273 276 279 9
     258 273 276 291 9 261 258 273 276 3
     264 261 258 273 1 267 261 258 273 1
     273 276 279 282 20 273 276 291 288 20
     276 279 282 285 20 276 291 -288 285 20
     279 276 291 288 20 279 282 -285 288 20
     279 282 285 294 20 282 279 276 291 20
     282 285 -288 291 20 291 288 285 294 20
       3 9 -6 -12 22 30 36 -33 -39 22
      45 54 -48 -51 22 72 78 -75 -81 22
      87 96 -90 -93 22 114 120 -117 -123 22
     132 141 -135 -138 22 165 171 -168 -174 22
     183 192 -186 -189 22 216 222 -219 -225 22
     231 240 -234 -237 22 258 264 -261 -267 23
     279 291 -276 -273 23
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
       2 3 4 5 6 7 8 9 10 3
       4 5 6 7 8 9 10 11 15 4
       5 6 7 8 9 10 11 12 15 16
      20 5 7 8 11 12 13 14 15 16
      17 20 21 22 7 8 11 15 7 8
       9 10 8 9 10 9 10 10 0 12
      13 14 15 16 17 18 19 20 21 22
      25 29 13 14 15 16 17 20 21 22
      25 26 29 30 34 14 16 20 25 26
      27 28 29 30 31 34 35 36 16 20
      25 29 16 20 17 18 19 20 21 22
      23 24 18 19 20 21 22 23 24 19
      21 22 23 24 21 22 23 24 21 22
      22 0 24 0 26 27 28 29 30 31
      32 33 34 35 36 39 43 27 28 29
      30 31 34 35 36 39 40 43 44 49
      28 30 34 39 40 41 42 43 44 45
      49 50 51 30 34 39 43 30 34 31
      32 33 34 35 36 37 38 32 33 34
      35 36 37 38 33 35 36 37 38 35
      36 37 38 35 36 36 0 38 0 40
      41 42 43 44 45 46 49 50 51 52
      53 56 60 41 42 43 44 45 49 50
      51 56 57 60 61 66 42 44 49 56
      57 58 59 60 61 62 66 67 68 44
      49 56 60 44 49 45 46 47 48 49
      50 51 52 53 46 47 48 49 50 51
      52 53 54 55 47 48 50 51 52 53
      54 55 48 52 53 54 55 52 53 54
      55 50 51 51 52 53 52 53 53 0
      55 0 57 58 59 60 61 62 63 66
      67 68 69 70 73 77 58 59 60 61
      62 66 67 68 73 74 77 78 82 59
      61 66 73 74 75 76 77 78 79 82
      83 84 61 66 73 77 61 66 62 63
      64 65 66 67 68 69 70 63 64 65
      66 67 68 69 70 71 72 64 65 67
      68 69 70 71 72 65 69 70 71 72
      69 70 71 72 67 68 68 69 70 69
      70 70 0 72 0 74 75 76 77 78
      79 80 81 82 83 84 87 91 75 76
      77 78 79 82 83 84 87 88 91 92
     100 76 78 82 87 88 89 90 91 92
      93 100 101 102 78 82 87 91 78 82
      79 80 81 82 83 84 85 86 80 81
      82 83 84 85 86 81 83 84 85 86
      83 84 85 86 83 84 84 0 86 0
      88 89 90 91 92 93 94 98 100 101
     102 108 89 90 91 92 93 100 101 102
     108 90 92 100 108 92 100 108 92 100
      93 94 95 97 98 100 101 102 103 104
      94 95 96 97 98 100 101 102 103 104
     105 106 95 96 97 98 99 101 102 103
     104 105 96 97 98 99 103 105 106 107
      97 98 99 103 104 105 106 107 98 99
     104 105 106 107 99 101 102 103 104 106
     105 106 107 101 102 102 0 105 106 0
       0 0 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)

%FLAG HBOND_BCOEF
%FORMAT(5E16.8)

%FLAG HBCUT
%FORMAT(5E16.8)

%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
n4 c3 c n o hn hx hx hn hn c3 c n o hn c3 c o n h1
hc hc hn hn c3 c n o hn c3 c o n h1 hc hc hn hn c3 c
n o hn c3 c3 c o n h1 hc hc hc hc hn hn c3 c n o hn
c3 c3 c o n h1 hc hc hc hc hn hn c3 c n o hn c3 c o
n h1 hc hc hn hn c3 c o oh hn c3 ca ca ca ca ca ca oh h1
hc hc ha ha ha ha ho ho
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0
%FLAG RADII
%FORMAT(5E16.8)
  1.55000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00
  1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
  1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00 1.70000000E+00
  1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00
  1.55000000E+00 1.50000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00
  1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00
  1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00
  1.50000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
  1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
  1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
  1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 8.00000000E-01 8.00000000E-01
%FLAG SCREEN
%FORMAT(5E16.8)
  7.90000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
  7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
  7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
  7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
  7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01
  7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
  7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01
%FLAG POLARIZABILITY
%FORMAT(5E16.8)
  5.30000000E-01 8.78000000E-01 6.16000000E-01 5.30000000E-01 4.34000000E-01
  1.61000000E-01 1.35000000E-01 1.35000000E-01 1.61000000E-01 1.61000000E-01
  8.78000000E-01 6.16000000E-01 5.30000000E-01 4.34000000E-01 1.61000000E-01
  8.78000000E-01 6.16000000E-01 4.34000000E-01 5.30000000E-01 1.35000000E-01
  1.35000000E-01 1.35000000E-01 1.61000000E-01 1.61000000E-01 8.78000000E-01
  6.16000000E-01 5.30000000E-01 4.34000000E-01 1.61000000E-01 8.78000000E-01
  6.16000000E-01 4.34000000E-01 5.30000000E-01 1.35000000E-01 1.35000000E-01
  1.35000000E-01 1.61000000E-01 1.61000000E-01 8.78000000E-01 6.16000000E-01
  5.30000000E-01 4.34000000E-01 1.61000000E-01 8.78000000E-01 8.78000000E-01
  6.16000000E-01 4.34000000E-01 5.30000000E-01 1.35000000E-01 1.35000000E-01
  1.35000000E-01 1.35000000E-01 1.35000000E-01 1.61000000E-01 1.61000000E-01
  8.78000000E-01 6.16000000E-01 5.30000000E-01 4.34000000E-01 1.61000000E-01
  8.78000000E-01 8.78000000E-01 6.16000000E-01 4.34000000E-01 5.30000000E-01
  1.35000000E-01 1.35000000E-01 1.35000000E-01 1.35000000E-01 1.35000000E-01
  1.61000000E-01 1.61000000E-01 8.78000000E-01 6.16000000E-01 5.30000000E-01
  4.34000000E-01 1.61000000E-01 8.78000000E-01 6.16000000E-01 4.34000000E-01
  5.30000000E-01 1.35000000E-01 1.35000000E-01 1.35000000E-01 1.61000000E-01
  1.61000000E-01 8.78000000E-01 6.16000000E-01 4.34000000E-01 4.65000000E-01
  1.61000000E-01 8.78000000E-01 3.60000000E-01 3.60000000E-01 3.60000000E-01
  3.60000000E-01 3.60000000E-01 3.60000000E-01 4.65000000E-01 1.35000000E-01
  1.35000000E-01 1.35000000E-01 1.35000000E-01 1.35000000E-01 1.35000000E-01
  1.35000000E-01 1.35000000E-01 1.35000000E-01

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