src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <Energy Name="Potential">
   5     <Real Name="Time 0.000000 Step 0 in frame 0">-1540.8595</Real>
   6     <Real Name="Time 0.001000 Step 1 in frame 1">-1538.6833</Real>
   7     <Real Name="Time 0.002000 Step 2 in frame 2">-1535.1133</Real>
   8     <Real Name="Time 0.003000 Step 3 in frame 3">-1530.3499</Real>
   9     <Real Name="Time 0.004000 Step 4 in frame 4">-1524.764</Real>
  10     <Real Name="Time 0.005000 Step 5 in frame 5">-1518.8235</Real>
  11     <Real Name="Time 0.006000 Step 6 in frame 6">-1513.2145</Real>
  12     <Real Name="Time 0.007000 Step 7 in frame 7">-1508.2859</Real>
  13     <Real Name="Time 0.008000 Step 8 in frame 8">-1504.241</Real>
  14     <Real Name="Time 0.009000 Step 9 in frame 9">-1501.0817</Real>
  15     <Real Name="Time 0.010000 Step 10 in frame 10">-1498.6368</Real>
  16     <Real Name="Time 0.011000 Step 11 in frame 11">-1496.6323</Real>
  17     <Real Name="Time 0.012000 Step 12 in frame 12">-1494.7946</Real>
  18     <Real Name="Time 0.013000 Step 13 in frame 13">-1492.9298</Real>
  19     <Real Name="Time 0.014000 Step 14 in frame 14">-1490.9951</Real>
  20     <Real Name="Time 0.015000 Step 15 in frame 15">-1489.115</Real>
  21     <Real Name="Time 0.016000 Step 16 in frame 16">-1487.2795</Real>
  22     <Real Name="Time 0.017000 Step 17 in frame 17">-1485.6947</Real>
  23     <Real Name="Time 0.018000 Step 18 in frame 18">-1484.662</Real>
  24     <Real Name="Time 0.019000 Step 19 in frame 19">-1484.4108</Real>
  25     <Real Name="Time 0.020000 Step 20 in frame 20">-1485.0343</Real>
  26   </Energy>
  27   <Sequence Name="Time 0.000000 Step 0 F">
  28     <Int Name="Length">177</Int>
  29     <Vector>
  30       <Real Name="X">591.06274</Real>
  31       <Real Name="Y">-793.16522</Real>
  32       <Real Name="Z">-86.561035</Real>
  33     </Vector>
  34     <Vector>
  35       <Real Name="X">-163.09843</Real>
  36       <Real Name="Y">-248.34065</Real>
  37       <Real Name="Z">33.733166</Real>
  38     </Vector>
  39     <Vector>
  40       <Real Name="X">-447.86597</Real>
  41       <Real Name="Y">277.24841</Real>
  42       <Real Name="Z">-222.44661</Real>
  43     </Vector>
  44     <Vector>
  45       <Real Name="X">-126.20997</Real>
  46       <Real Name="Y">187.18262</Real>
  47       <Real Name="Z">32.50943</Real>
  48     </Vector>
  49     <Vector>
  50       <Real Name="X">956.13464</Real>
  51       <Real Name="Y">827.60181</Real>
  52       <Real Name="Z">-10.803772</Real>
  53     </Vector>
  54     <Vector>
  55       <Real Name="X">-124.89921</Real>
  56       <Real Name="Y">81.568703</Real>
  57       <Real Name="Z">-241.96658</Real>
  58     </Vector>
  59     <Vector>
  60       <Real Name="X">-1274.1816</Real>
  61       <Real Name="Y">-168.72632</Real>
  62       <Real Name="Z">906.91516</Real>
  63     </Vector>
  64     <Vector>
  65       <Real Name="X">250.8654</Real>
  66       <Real Name="Y">-118.60684</Real>
  67       <Real Name="Z">-464.27521</Real>
  68     </Vector>
  69     <Vector>
  70       <Real Name="X">284.15012</Real>
  71       <Real Name="Y">-264.2948</Real>
  72       <Real Name="Z">-25.474583</Real>
  73     </Vector>
  74     <Vector>
  75       <Real Name="X">4.9437332</Real>
  76       <Real Name="Y">-34.118774</Real>
  77       <Real Name="Z">25.598434</Real>
  78     </Vector>
  79     <Vector>
  80       <Real Name="X">5.4130936</Real>
  81       <Real Name="Y">29.789534</Real>
  82       <Real Name="Z">-15.151001</Real>
  83     </Vector>
  84     <Vector>
  85       <Real Name="X">-6.692646</Real>
  86       <Real Name="Y">15.672777</Real>
  87       <Real Name="Z">-6.2329483</Real>
  88     </Vector>
  89     <Vector>
  90       <Real Name="X">-4.92453</Real>
  91       <Real Name="Y">18.175198</Real>
  92       <Real Name="Z">-5.9909973</Real>
  93     </Vector>
  94     <Vector>
  95       <Real Name="X">-2.827095</Real>
  96       <Real Name="Y">-7.2495995</Real>
  97       <Real Name="Z">4.4740391</Real>
  98     </Vector>
  99     <Vector>
 100       <Real Name="X">7.5941353</Real>
 101       <Real Name="Y">-22.388287</Real>
 102       <Real Name="Z">3.6513939</Real>
 103     </Vector>
 104     <Vector>
 105       <Real Name="X">364.84644</Real>
 106       <Real Name="Y">-59.014282</Real>
 107       <Real Name="Z">-670.28906</Real>
 108     </Vector>
 109     <Vector>
 110       <Real Name="X">-396.07312</Real>
 111       <Real Name="Y">36.163364</Real>
 112       <Real Name="Z">385.3652</Real>
 113     </Vector>
 114     <Vector>
 115       <Real Name="X">-6.5577545</Real>
 116       <Real Name="Y">-11.444275</Real>
 117       <Real Name="Z">206.57773</Real>
 118     </Vector>
 119     <Vector>
 120       <Real Name="X">350.32874</Real>
 121       <Real Name="Y">397.17709</Real>
 122       <Real Name="Z">-116.30058</Real>
 123     </Vector>
 124     <Vector>
 125       <Real Name="X">-30.5585</Real>
 126       <Real Name="Y">-227.96716</Real>
 127       <Real Name="Z">94.896805</Real>
 128     </Vector>
 129     <Vector>
 130       <Real Name="X">-339.72333</Real>
 131       <Real Name="Y">-572.75415</Real>
 132       <Real Name="Z">260.37488</Real>
 133     </Vector>
 134     <Vector>
 135       <Real Name="X">651.81378</Real>
 136       <Real Name="Y">-500.94174</Real>
 137       <Real Name="Z">-426.18787</Real>
 138     </Vector>
 139     <Vector>
 140       <Real Name="X">-115.29115</Real>
 141       <Real Name="Y">125.72142</Real>
 142       <Real Name="Z">76.887466</Real>
 143     </Vector>
 144     <Vector>
 145       <Real Name="X">-650.86029</Real>
 146       <Real Name="Y">444.51999</Real>
 147       <Real Name="Z">222.33656</Real>
 148     </Vector>
 149     <Vector>
 150       <Real Name="X">-22.49205</Real>
 151       <Real Name="Y">279.29849</Real>
 152       <Real Name="Z">51.27597</Real>
 153     </Vector>
 154     <Vector>
 155       <Real Name="X">88.384453</Real>
 156       <Real Name="Y">-157.0712</Real>
 157       <Real Name="Z">-104.35411</Real>
 158     </Vector>
 159     <Vector>
 160       <Real Name="X">-113.73877</Real>
 161       <Real Name="Y">-208.50685</Real>
 162       <Real Name="Z">-132.81796</Real>
 163     </Vector>
 164     <Vector>
 165       <Real Name="X">-589.78198</Real>
 166       <Real Name="Y">237.27377</Real>
 167       <Real Name="Z">851.64764</Real>
 168     </Vector>
 169     <Vector>
 170       <Real Name="X">395.72586</Real>
 171       <Real Name="Y">-34.571304</Real>
 172       <Real Name="Z">-874.73145</Real>
 173     </Vector>
 174     <Vector>
 175       <Real Name="X">174.02786</Real>
 176       <Real Name="Y">-179.41884</Real>
 177       <Real Name="Z">-67.554199</Real>
 178     </Vector>
 179     <Vector>
 180       <Real Name="X">1099.5664</Real>
 181       <Real Name="Y">553.65118</Real>
 182       <Real Name="Z">903.68042</Real>
 183     </Vector>
 184     <Vector>
 185       <Real Name="X">-161.87419</Real>
 186       <Real Name="Y">-835.15405</Real>
 187       <Real Name="Z">-374.62759</Real>
 188     </Vector>
 189     <Vector>
 190       <Real Name="X">-835.94647</Real>
 191       <Real Name="Y">336.87842</Real>
 192       <Real Name="Z">-602.75006</Real>
 193     </Vector>
 194     <Vector>
 195       <Real Name="X">367.31354</Real>
 196       <Real Name="Y">747.55859</Real>
 197       <Real Name="Z">136.28569</Real>
 198     </Vector>
 199     <Vector>
 200       <Real Name="X">-11.529114</Real>
 201       <Real Name="Y">-645.92108</Real>
 202       <Real Name="Z">-47.856651</Real>
 203     </Vector>
 204     <Vector>
 205       <Real Name="X">-95.203033</Real>
 206       <Real Name="Y">-129.11758</Real>
 207       <Real Name="Z">-33.408222</Real>
 208     </Vector>
 209     <Vector>
 210       <Real Name="X">46.295322</Real>
 211       <Real Name="Y">-167.90427</Real>
 212       <Real Name="Z">-913.22412</Real>
 213     </Vector>
 214     <Vector>
 215       <Real Name="X">-121.78538</Real>
 216       <Real Name="Y">49.506058</Real>
 217       <Real Name="Z">273.49045</Real>
 218     </Vector>
 219     <Vector>
 220       <Real Name="X">378.02087</Real>
 221       <Real Name="Y">-5.7678871</Real>
 222       <Real Name="Z">685.09454</Real>
 223     </Vector>
 224     <Vector>
 225       <Real Name="X">129.12416</Real>
 226       <Real Name="Y">49.895081</Real>
 227       <Real Name="Z">-861.93378</Real>
 228     </Vector>
 229     <Vector>
 230       <Real Name="X">-268.05084</Real>
 231       <Real Name="Y">160.69049</Real>
 232       <Real Name="Z">483.4491</Real>
 233     </Vector>
 234     <Vector>
 235       <Real Name="X">6.8040199</Real>
 236       <Real Name="Y">-196.19897</Real>
 237       <Real Name="Z">167.55754</Real>
 238     </Vector>
 239     <Vector>
 240       <Real Name="X">-645.91718</Real>
 241       <Real Name="Y">60.107788</Real>
 242       <Real Name="Z">367.77667</Real>
 243     </Vector>
 244     <Vector>
 245       <Real Name="X">548.89014</Real>
 246       <Real Name="Y">-52.443062</Real>
 247       <Real Name="Z">-12.278031</Real>
 248     </Vector>
 249     <Vector>
 250       <Real Name="X">145.01877</Real>
 251       <Real Name="Y">-23.074142</Real>
 252       <Real Name="Z">-246.45247</Real>
 253     </Vector>
 254     <Vector>
 255       <Real Name="X">-99.208099</Real>
 256       <Real Name="Y">37.623688</Real>
 257       <Real Name="Z">360.18265</Real>
 258     </Vector>
 259     <Vector>
 260       <Real Name="X">243.95145</Real>
 261       <Real Name="Y">-5.7312164</Real>
 262       <Real Name="Z">-127.35837</Real>
 263     </Vector>
 264     <Vector>
 265       <Real Name="X">55.632771</Real>
 266       <Real Name="Y">-114.10121</Real>
 267       <Real Name="Z">-113.64888</Real>
 268     </Vector>
 269     <Vector>
 270       <Real Name="X">-333.63986</Real>
 271       <Real Name="Y">-2020.2126</Real>
 272       <Real Name="Z">-705.45239</Real>
 273     </Vector>
 274     <Vector>
 275       <Real Name="X">331.1012</Real>
 276       <Real Name="Y">1302.4658</Real>
 277       <Real Name="Z">328.3046</Real>
 278     </Vector>
 279     <Vector>
 280       <Real Name="X">273.8157</Real>
 281       <Real Name="Y">399.7489</Real>
 282       <Real Name="Z">73.872589</Real>
 283     </Vector>
 284     <Vector>
 285       <Real Name="X">454.22412</Real>
 286       <Real Name="Y">1035.556</Real>
 287       <Real Name="Z">-836.83051</Real>
 288     </Vector>
 289     <Vector>
 290       <Real Name="X">-161.20929</Real>
 291       <Real Name="Y">-546.36926</Real>
 292       <Real Name="Z">227.77548</Real>
 293     </Vector>
 294     <Vector>
 295       <Real Name="X">-295.52246</Real>
 296       <Real Name="Y">-418.64044</Real>
 297       <Real Name="Z">550.23285</Real>
 298     </Vector>
 299     <Vector>
 300       <Real Name="X">50.714981</Real>
 301       <Real Name="Y">92.956924</Real>
 302       <Real Name="Z">0.86141014</Real>
 303     </Vector>
 304     <Vector>
 305       <Real Name="X">-9.6475163</Real>
 306       <Real Name="Y">-40.904976</Real>
 307       <Real Name="Z">-1.3789215</Real>
 308     </Vector>
 309     <Vector>
 310       <Real Name="X">-20.013699</Real>
 311       <Real Name="Y">-30.334343</Real>
 312       <Real Name="Z">10.519749</Real>
 313     </Vector>
 314     <Vector>
 315       <Real Name="X">-456.43924</Real>
 316       <Real Name="Y">971.5932</Real>
 317       <Real Name="Z">410.11536</Real>
 318     </Vector>
 319     <Vector>
 320       <Real Name="X">615.54852</Real>
 321       <Real Name="Y">-684.91302</Real>
 322       <Real Name="Z">-459.81165</Real>
 323     </Vector>
 324     <Vector>
 325       <Real Name="X">41.963497</Real>
 326       <Real Name="Y">-153.75214</Real>
 327       <Real Name="Z">-22.296715</Real>
 328     </Vector>
 329     <Vector>
 330       <Real Name="X">267.69629</Real>
 331       <Real Name="Y">-462.2132</Real>
 332       <Real Name="Z">-1386.6565</Real>
 333     </Vector>
 334     <Vector>
 335       <Real Name="X">-83.662354</Real>
 336       <Real Name="Y">332.90689</Real>
 337       <Real Name="Z">1034.3909</Real>
 338     </Vector>
 339     <Vector>
 340       <Real Name="X">-395.44519</Real>
 341       <Real Name="Y">26.493641</Real>
 342       <Real Name="Z">210.39384</Real>
 343     </Vector>
 344     <Vector>
 345       <Real Name="X">182.14674</Real>
 346       <Real Name="Y">-125.65987</Real>
 347       <Real Name="Z">-120.06331</Real>
 348     </Vector>
 349     <Vector>
 350       <Real Name="X">-86.826218</Real>
 351       <Real Name="Y">126.72969</Real>
 352       <Real Name="Z">74.477928</Real>
 353     </Vector>
 354     <Vector>
 355       <Real Name="X">-64.104065</Real>
 356       <Real Name="Y">41.735107</Real>
 357       <Real Name="Z">152.18146</Real>
 358     </Vector>
 359     <Vector>
 360       <Real Name="X">329.82257</Real>
 361       <Real Name="Y">-341.07834</Real>
 362       <Real Name="Z">-68.011322</Real>
 363     </Vector>
 364     <Vector>
 365       <Real Name="X">-289.4202</Real>
 366       <Real Name="Y">415.60812</Real>
 367       <Real Name="Z">94.081383</Real>
 368     </Vector>
 369     <Vector>
 370       <Real Name="X">-103.2318</Real>
 371       <Real Name="Y">68.751266</Real>
 372       <Real Name="Z">37.600391</Real>
 373     </Vector>
 374     <Vector>
 375       <Real Name="X">812.92633</Real>
 376       <Real Name="Y">-958.58527</Real>
 377       <Real Name="Z">-477.29324</Real>
 378     </Vector>
 379     <Vector>
 380       <Real Name="X">-357.80804</Real>
 381       <Real Name="Y">354.71997</Real>
 382       <Real Name="Z">551.77094</Real>
 383     </Vector>
 384     <Vector>
 385       <Real Name="X">-385.34528</Real>
 386       <Real Name="Y">996.93488</Real>
 387       <Real Name="Z">106.35823</Real>
 388     </Vector>
 389     <Vector>
 390       <Real Name="X">-2.4966354</Real>
 391       <Real Name="Y">-8.3873444</Real>
 392       <Real Name="Z">1.8501663</Real>
 393     </Vector>
 394     <Vector>
 395       <Real Name="X">0.71152878</Real>
 396       <Real Name="Y">5.5084839</Real>
 397       <Real Name="Z">0.19663811</Real>
 398     </Vector>
 399     <Vector>
 400       <Real Name="X">4.8261223</Real>
 401       <Real Name="Y">3.4832954</Real>
 402       <Real Name="Z">-3.0169563</Real>
 403     </Vector>
 404     <Vector>
 405       <Real Name="X">-383.9491</Real>
 406       <Real Name="Y">868.92578</Real>
 407       <Real Name="Z">238.66106</Real>
 408     </Vector>
 409     <Vector>
 410       <Real Name="X">283.43579</Real>
 411       <Real Name="Y">-487.68692</Real>
 412       <Real Name="Z">-676.91138</Real>
 413     </Vector>
 414     <Vector>
 415       <Real Name="X">-322.44012</Real>
 416       <Real Name="Y">-447.69458</Real>
 417       <Real Name="Z">303.06247</Real>
 418     </Vector>
 419     <Vector>
 420       <Real Name="X">371.004</Real>
 421       <Real Name="Y">23.711849</Real>
 422       <Real Name="Z">-150.32498</Real>
 423     </Vector>
 424     <Vector>
 425       <Real Name="X">-272.17123</Real>
 426       <Real Name="Y">62.020271</Real>
 427       <Real Name="Z">39.461594</Real>
 428     </Vector>
 429     <Vector>
 430       <Real Name="X">-91.651581</Real>
 431       <Real Name="Y">-34.116806</Real>
 432       <Real Name="Z">73.409966</Real>
 433     </Vector>
 434     <Vector>
 435       <Real Name="X">-516.72321</Real>
 436       <Real Name="Y">-1285.8428</Real>
 437       <Real Name="Z">-331.92261</Real>
 438     </Vector>
 439     <Vector>
 440       <Real Name="X">183.48422</Real>
 441       <Real Name="Y">621.7879</Real>
 442       <Real Name="Z">-279.15588</Real>
 443     </Vector>
 444     <Vector>
 445       <Real Name="X">364.69226</Real>
 446       <Real Name="Y">655.15479</Real>
 447       <Real Name="Z">633.10016</Real>
 448     </Vector>
 449     <Vector>
 450       <Real Name="X">-1197.2902</Real>
 451       <Real Name="Y">443.27393</Real>
 452       <Real Name="Z">-794.67255</Real>
 453     </Vector>
 454     <Vector>
 455       <Real Name="X">821.09784</Real>
 456       <Real Name="Y">-311.37335</Real>
 457       <Real Name="Z">573.11304</Real>
 458     </Vector>
 459     <Vector>
 460       <Real Name="X">185.85938</Real>
 461       <Real Name="Y">-31.927046</Real>
 462       <Real Name="Z">40.545853</Real>
 463     </Vector>
 464     <Vector>
 465       <Real Name="X">221.95505</Real>
 466       <Real Name="Y">425.49542</Real>
 467       <Real Name="Z">167.55403</Real>
 468     </Vector>
 469     <Vector>
 470       <Real Name="X">-31.313751</Real>
 471       <Real Name="Y">-132.10576</Real>
 472       <Real Name="Z">-73.267296</Real>
 473     </Vector>
 474     <Vector>
 475       <Real Name="X">-111.17723</Real>
 476       <Real Name="Y">-122.47018</Real>
 477       <Real Name="Z">-18.45085</Real>
 478     </Vector>
 479     <Vector>
 480       <Real Name="X">-1047.017</Real>
 481       <Real Name="Y">-1077.9473</Real>
 482       <Real Name="Z">-856.0321</Real>
 483     </Vector>
 484     <Vector>
 485       <Real Name="X">182.24394</Real>
 486       <Real Name="Y">211.21786</Real>
 487       <Real Name="Z">194.52278</Real>
 488     </Vector>
 489     <Vector>
 490       <Real Name="X">576.43445</Real>
 491       <Real Name="Y">693.13055</Real>
 492       <Real Name="Z">680.25586</Real>
 493     </Vector>
 494     <Vector>
 495       <Real Name="X">197.81073</Real>
 496       <Real Name="Y">384.37109</Real>
 497       <Real Name="Z">-1020.7798</Real>
 498     </Vector>
 499     <Vector>
 500       <Real Name="X">-99.925613</Real>
 501       <Real Name="Y">-314.84653</Real>
 502       <Real Name="Z">752.20526</Real>
 503     </Vector>
 504     <Vector>
 505       <Real Name="X">55.983704</Real>
 506       <Real Name="Y">34.67823</Real>
 507       <Real Name="Z">253.66602</Real>
 508     </Vector>
 509     <Vector>
 510       <Real Name="X">-272.83536</Real>
 511       <Real Name="Y">-515.9375</Real>
 512       <Real Name="Z">-926.99768</Real>
 513     </Vector>
 514     <Vector>
 515       <Real Name="X">241.01855</Real>
 516       <Real Name="Y">81.225128</Real>
 517       <Real Name="Z">144.74394</Real>
 518     </Vector>
 519     <Vector>
 520       <Real Name="X">54.712914</Real>
 521       <Real Name="Y">258.8483</Real>
 522       <Real Name="Z">802.93335</Real>
 523     </Vector>
 524     <Vector>
 525       <Real Name="X">-594.66699</Real>
 526       <Real Name="Y">-66.321411</Real>
 527       <Real Name="Z">-122.3287</Real>
 528     </Vector>
 529     <Vector>
 530       <Real Name="X">423.96118</Real>
 531       <Real Name="Y">-123.46442</Real>
 532       <Real Name="Z">53.935078</Real>
 533     </Vector>
 534     <Vector>
 535       <Real Name="X">255.68594</Real>
 536       <Real Name="Y">13.463104</Real>
 537       <Real Name="Z">84.234901</Real>
 538     </Vector>
 539     <Vector>
 540       <Real Name="X">611.06403</Real>
 541       <Real Name="Y">839.98096</Real>
 542       <Real Name="Z">-265.93948</Real>
 543     </Vector>
 544     <Vector>
 545       <Real Name="X">-129.76723</Real>
 546       <Real Name="Y">-206.92859</Real>
 547       <Real Name="Z">15.903809</Real>
 548     </Vector>
 549     <Vector>
 550       <Real Name="X">-474.36337</Real>
 551       <Real Name="Y">-878.25006</Real>
 552       <Real Name="Z">-40.947277</Real>
 553     </Vector>
 554     <Vector>
 555       <Real Name="X">1588.7339</Real>
 556       <Real Name="Y">-232.77469</Real>
 557       <Real Name="Z">796.08411</Real>
 558     </Vector>
 559     <Vector>
 560       <Real Name="X">-819.45349</Real>
 561       <Real Name="Y">397.17056</Real>
 562       <Real Name="Z">-589.52014</Real>
 563     </Vector>
 564     <Vector>
 565       <Real Name="X">-208.16838</Real>
 566       <Real Name="Y">-145.08554</Real>
 567       <Real Name="Z">-321.92294</Real>
 568     </Vector>
 569     <Vector>
 570       <Real Name="X">-155.82996</Real>
 571       <Real Name="Y">54.627377</Real>
 572       <Real Name="Z">125.67847</Real>
 573     </Vector>
 574     <Vector>
 575       <Real Name="X">164.04228</Real>
 576       <Real Name="Y">-162.1525</Real>
 577       <Real Name="Z">29.635811</Real>
 578     </Vector>
 579     <Vector>
 580       <Real Name="X">200.01358</Real>
 581       <Real Name="Y">-6.9365005</Real>
 582       <Real Name="Z">24.989197</Real>
 583     </Vector>
 584     <Vector>
 585       <Real Name="X">850.54883</Real>
 586       <Real Name="Y">-484.90958</Real>
 587       <Real Name="Z">-96.156876</Real>
 588     </Vector>
 589     <Vector>
 590       <Real Name="X">-585.07996</Real>
 591       <Real Name="Y">327.78162</Real>
 592       <Real Name="Z">75.857475</Real>
 593     </Vector>
 594     <Vector>
 595       <Real Name="X">-449.38504</Real>
 596       <Real Name="Y">437.1387</Real>
 597       <Real Name="Z">-100.35383</Real>
 598     </Vector>
 599     <Vector>
 600       <Real Name="X">-128.57202</Real>
 601       <Real Name="Y">-1829.7993</Real>
 602       <Real Name="Z">26.108131</Real>
 603     </Vector>
 604     <Vector>
 605       <Real Name="X">131.28232</Real>
 606       <Real Name="Y">246.10884</Real>
 607       <Real Name="Z">-29.212749</Real>
 608     </Vector>
 609     <Vector>
 610       <Real Name="X">182.65274</Real>
 611       <Real Name="Y">1232.6938</Real>
 612       <Real Name="Z">-54.418034</Real>
 613     </Vector>
 614     <Vector>
 615       <Real Name="X">450.02127</Real>
 616       <Real Name="Y">1041.5649</Real>
 617       <Real Name="Z">887.98877</Real>
 618     </Vector>
 619     <Vector>
 620       <Real Name="X">-318.98688</Real>
 621       <Real Name="Y">-643.92682</Real>
 622       <Real Name="Z">-608.16724</Real>
 623     </Vector>
 624     <Vector>
 625       <Real Name="X">-62.35104</Real>
 626       <Real Name="Y">-240.23148</Real>
 627       <Real Name="Z">-238.99628</Real>
 628     </Vector>
 629     <Vector>
 630       <Real Name="X">249.05176</Real>
 631       <Real Name="Y">-336.92123</Real>
 632       <Real Name="Z">-438.15317</Real>
 633     </Vector>
 634     <Vector>
 635       <Real Name="X">-278.16458</Real>
 636       <Real Name="Y">346.29578</Real>
 637       <Real Name="Z">251.85017</Real>
 638     </Vector>
 639     <Vector>
 640       <Real Name="X">-170.48038</Real>
 641       <Real Name="Y">134.61818</Real>
 642       <Real Name="Z">498.15747</Real>
 643     </Vector>
 644     <Vector>
 645       <Real Name="X">705.51678</Real>
 646       <Real Name="Y">-340.79214</Real>
 647       <Real Name="Z">-201.04681</Real>
 648     </Vector>
 649     <Vector>
 650       <Real Name="X">-119.73311</Real>
 651       <Real Name="Y">455.21826</Real>
 652       <Real Name="Z">-16.030602</Real>
 653     </Vector>
 654     <Vector>
 655       <Real Name="X">-721.95563</Real>
 656       <Real Name="Y">-145.64851</Real>
 657       <Real Name="Z">164.36844</Real>
 658     </Vector>
 659     <Vector>
 660       <Real Name="X">-1105.4644</Real>
 661       <Real Name="Y">1483.2834</Real>
 662       <Real Name="Z">-676.70117</Real>
 663     </Vector>
 664     <Vector>
 665       <Real Name="X">180.7243</Real>
 666       <Real Name="Y">-204.35464</Real>
 667       <Real Name="Z">94.394508</Real>
 668     </Vector>
 669     <Vector>
 670       <Real Name="X">633.70587</Real>
 671       <Real Name="Y">-954.17651</Real>
 672       <Real Name="Z">445.8291</Real>
 673     </Vector>
 674     <Vector>
 675       <Real Name="X">745.11243</Real>
 676       <Real Name="Y">16.52681</Real>
 677       <Real Name="Z">139.09857</Real>
 678     </Vector>
 679     <Vector>
 680       <Real Name="X">-164.33755</Real>
 681       <Real Name="Y">98.235008</Real>
 682       <Real Name="Z">-32.63245</Real>
 683     </Vector>
 684     <Vector>
 685       <Real Name="X">-917.26093</Real>
 686       <Real Name="Y">126.39825</Real>
 687       <Real Name="Z">-123.53004</Real>
 688     </Vector>
 689     <Vector>
 690       <Real Name="X">-772.63013</Real>
 691       <Real Name="Y">-1270.5387</Real>
 692       <Real Name="Z">100.9455</Real>
 693     </Vector>
 694     <Vector>
 695       <Real Name="X">692.72235</Real>
 696       <Real Name="Y">966.65375</Real>
 697       <Real Name="Z">65.165123</Real>
 698     </Vector>
 699     <Vector>
 700       <Real Name="X">48.212032</Real>
 701       <Real Name="Y">265.45648</Real>
 702       <Real Name="Z">-73.229019</Real>
 703     </Vector>
 704     <Vector>
 705       <Real Name="X">-119.72446</Real>
 706       <Real Name="Y">-684.98834</Real>
 707       <Real Name="Z">816.4967</Real>
 708     </Vector>
 709     <Vector>
 710       <Real Name="X">138.89417</Real>
 711       <Real Name="Y">498.82236</Real>
 712       <Real Name="Z">-585.24475</Real>
 713     </Vector>
 714     <Vector>
 715       <Real Name="X">-56.289062</Real>
 716       <Real Name="Y">73.16777</Real>
 717       <Real Name="Z">-119.9601</Real>
 718     </Vector>
 719     <Vector>
 720       <Real Name="X">62.342834</Real>
 721       <Real Name="Y">-109.94833</Real>
 722       <Real Name="Z">269.66519</Real>
 723     </Vector>
 724     <Vector>
 725       <Real Name="X">-21.57128</Real>
 726       <Real Name="Y">246.46478</Real>
 727       <Real Name="Z">-44.672508</Real>
 728     </Vector>
 729     <Vector>
 730       <Real Name="X">-294.81183</Real>
 731       <Real Name="Y">350.87155</Real>
 732       <Real Name="Z">70.188057</Real>
 733     </Vector>
 734     <Vector>
 735       <Real Name="X">86.489182</Real>
 736       <Real Name="Y">493.21359</Real>
 737       <Real Name="Z">-79.518631</Real>
 738     </Vector>
 739     <Vector>
 740       <Real Name="X">-48.404449</Real>
 741       <Real Name="Y">-183.92371</Real>
 742       <Real Name="Z">70.392128</Real>
 743     </Vector>
 744     <Vector>
 745       <Real Name="X">28.468298</Real>
 746       <Real Name="Y">-197.2832</Real>
 747       <Real Name="Z">32.172958</Real>
 748     </Vector>
 749     <Vector>
 750       <Real Name="X">84.057938</Real>
 751       <Real Name="Y">775.39368</Real>
 752       <Real Name="Z">72.336319</Real>
 753     </Vector>
 754     <Vector>
 755       <Real Name="X">-51.154591</Real>
 756       <Real Name="Y">-171.12547</Real>
 757       <Real Name="Z">-64.660454</Real>
 758     </Vector>
 759     <Vector>
 760       <Real Name="X">-71.92923</Real>
 761       <Real Name="Y">-730.57117</Real>
 762       <Real Name="Z">-10.302049</Real>
 763     </Vector>
 764     <Vector>
 765       <Real Name="X">-97.221291</Real>
 766       <Real Name="Y">-726.92511</Real>
 767       <Real Name="Z">-203.6001</Real>
 768     </Vector>
 769     <Vector>
 770       <Real Name="X">172.04897</Real>
 771       <Real Name="Y">628.08557</Real>
 772       <Real Name="Z">109.01802</Real>
 773     </Vector>
 774     <Vector>
 775       <Real Name="X">72.975876</Real>
 776       <Real Name="Y">179.24362</Real>
 777       <Real Name="Z">40.431633</Real>
 778     </Vector>
 779     <Vector>
 780       <Real Name="X">-111.25566</Real>
 781       <Real Name="Y">919.89496</Real>
 782       <Real Name="Z">781.59467</Real>
 783     </Vector>
 784     <Vector>
 785       <Real Name="X">90.557068</Real>
 786       <Real Name="Y">-161.97707</Real>
 787       <Real Name="Z">-198.03044</Real>
 788     </Vector>
 789     <Vector>
 790       <Real Name="X">178.21704</Real>
 791       <Real Name="Y">-711.06641</Real>
 792       <Real Name="Z">-526.51447</Real>
 793     </Vector>
 794     <Vector>
 795       <Real Name="X">-285.40787</Real>
 796       <Real Name="Y">322.18402</Real>
 797       <Real Name="Z">-416.35892</Real>
 798     </Vector>
 799     <Vector>
 800       <Real Name="X">158.68941</Real>
 801       <Real Name="Y">-264.05405</Real>
 802       <Real Name="Z">437.78967</Real>
 803     </Vector>
 804     <Vector>
 805       <Real Name="X">143.49042</Real>
 806       <Real Name="Y">-127.52937</Real>
 807       <Real Name="Z">87.993553</Real>
 808     </Vector>
 809     <Vector>
 810       <Real Name="X">-877.78296</Real>
 811       <Real Name="Y">-122.86922</Real>
 812       <Real Name="Z">-62.020088</Real>
 813     </Vector>
 814     <Vector>
 815       <Real Name="X">730.67346</Real>
 816       <Real Name="Y">-48.831436</Real>
 817       <Real Name="Z">7.5404282</Real>
 818     </Vector>
 819     <Vector>
 820       <Real Name="X">310.36789</Real>
 821       <Real Name="Y">58.607738</Real>
 822       <Real Name="Z">7.0199661</Real>
 823     </Vector>
 824     <Vector>
 825       <Real Name="X">-1509.45</Real>
 826       <Real Name="Y">-281.94852</Real>
 827       <Real Name="Z">-666.91913</Real>
 828     </Vector>
 829     <Vector>
 830       <Real Name="X">289.51474</Real>
 831       <Real Name="Y">-38.580463</Real>
 832       <Real Name="Z">213.93591</Real>
 833     </Vector>
 834     <Vector>
 835       <Real Name="X">1063.9144</Real>
 836       <Real Name="Y">348.36923</Real>
 837       <Real Name="Z">340.38068</Real>
 838     </Vector>
 839     <Vector>
 840       <Real Name="X">-388.63828</Real>
 841       <Real Name="Y">1486.1469</Real>
 842       <Real Name="Z">329.82358</Real>
 843     </Vector>
 844     <Vector>
 845       <Real Name="X">-0.95001221</Real>
 846       <Real Name="Y">-750.84192</Real>
 847       <Real Name="Z">-583.82733</Real>
 848     </Vector>
 849     <Vector>
 850       <Real Name="X">360.83084</Real>
 851       <Real Name="Y">-479.94693</Real>
 852       <Real Name="Z">486.13925</Real>
 853     </Vector>
 854     <Vector>
 855       <Real Name="X">203.07156</Real>
 856       <Real Name="Y">434.19211</Real>
 857       <Real Name="Z">127.79526</Real>
 858     </Vector>
 859     <Vector>
 860       <Real Name="X">-68.191162</Real>
 861       <Real Name="Y">-121.64478</Real>
 862       <Real Name="Z">-82.762993</Real>
 863     </Vector>
 864     <Vector>
 865       <Real Name="X">-225.25742</Real>
 866       <Real Name="Y">-493.06845</Real>
 867       <Real Name="Z">-109.82661</Real>
 868     </Vector>
 869     <Vector>
 870       <Real Name="X">1168.516</Real>
 871       <Real Name="Y">-2062.2756</Real>
 872       <Real Name="Z">655.573</Real>
 873     </Vector>
 874     <Vector>
 875       <Real Name="X">-135.16344</Real>
 876       <Real Name="Y">1272.9781</Real>
 877       <Real Name="Z">326.51572</Real>
 878     </Vector>
 879     <Vector>
 880       <Real Name="X">-1028.6063</Real>
 881       <Real Name="Y">412.54956</Real>
 882       <Real Name="Z">-793.30304</Real>
 883     </Vector>
 884     <Vector>
 885       <Real Name="X">795.23907</Real>
 886       <Real Name="Y">-1321.1536</Real>
 887       <Real Name="Z">-304.05066</Real>
 888     </Vector>
 889     <Vector>
 890       <Real Name="X">-253.04129</Real>
 891       <Real Name="Y">692.17523</Real>
 892       <Real Name="Z">29.826693</Real>
 893     </Vector>
 894     <Vector>
 895       <Real Name="X">-505.57803</Real>
 896       <Real Name="Y">713.30597</Real>
 897       <Real Name="Z">327.3511</Real>
 898     </Vector>
 899     <Vector>
 900       <Real Name="X">67.65976</Real>
 901       <Real Name="Y">794.48108</Real>
 902       <Real Name="Z">1309.0448</Real>
 903     </Vector>
 904     <Vector>
 905       <Real Name="X">-100.48924</Real>
 906       <Real Name="Y">-707.99548</Real>
 907       <Real Name="Z">-999.84241</Real>
 908     </Vector>
 909     <Vector>
 910       <Real Name="X">-99.229813</Real>
 911       <Real Name="Y">31.06391</Real>
 912       <Real Name="Z">-230.99925</Real>
 913     </Vector>
 914   </Sequence>
 915   <XvgLegend Name="Legend">
 916     <String Name="XvgLegend"><![CDATA[
 917 title "dH/d\xl\f{} and \xD\f{}H"
 918 xaxis  label "Time (ps)"
 919 yaxis  label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)"
 920 TYPE xy
 921 subtitle "\xl\f{} state 1:  = "
 922 s0 legend "Thermodynamic state"
 923 s1 legend "Total Energy (kJ/mol)"
 924 s2 legend "\xD\f{}H \xl\f{} to T = 300 (K)"
 925 s3 legend "\xD\f{}H \xl\f{} to T = 311.787 (K)"
 926 s4 legend "\xD\f{}H \xl\f{} to T = 324.037 (K)"
 927 s5 legend "\xD\f{}H \xl\f{} to T = 336.768 (K)"
 928 s6 legend "\xD\f{}H \xl\f{} to T = 350 (K)"
 929 ]]></String>
 930   </XvgLegend>
 931   <XvgData Name="Data">
 932     <Sequence Name="Row0">
 933       <Int Name="Length">8</Int>
 934       <Real>0.0000</Real>
 935       <Real>1</Real>
 936       <Real>-1101.8300</Real>
 937       <Real>-16.597310</Real>
 938       <Real>0.0000000</Real>
 939       <Real>17.249396</Real>
 940       <Real>35.176548</Real>
 941       <Real>53.808043</Real>
 942     </Sequence>
 943     <Sequence Name="Row1">
 944       <Int Name="Length">8</Int>
 945       <Real>0.0050</Real>
 946       <Real>1</Real>
 947       <Real>-1101.5885</Real>
 948       <Real>-15.773378</Real>
 949       <Real>0.0000000</Real>
 950       <Real>16.393093</Real>
 951       <Real>33.430296</Real>
 952       <Real>51.136877</Real>
 953     </Sequence>
 954     <Sequence Name="Row2">
 955       <Int Name="Length">8</Int>
 956       <Real>0.0100</Real>
 957       <Real>0</Real>
 958       <Real>-1117.1106</Real>
 959       <Real>0.0000000</Real>
 960       <Real>14.990100</Real>
 961       <Real>30.569184</Real>
 962       <Real>46.760359</Real>
 963       <Real>63.587682</Real>
 964     </Sequence>
 965     <Sequence Name="Row3">
 966       <Int Name="Length">8</Int>
 967       <Real>0.0150</Real>
 968       <Real>0</Real>
 969       <Real>-1116.7891</Real>
 970       <Real>0.0000000</Real>
 971       <Real>14.628623</Real>
 972       <Real>29.832028</Real>
 973       <Real>45.632763</Real>
 974       <Real>62.054306</Real>
 975     </Sequence>
 976     <Sequence Name="Row4">
 977       <Int Name="Length">8</Int>
 978       <Real>0.0200</Real>
 979       <Real>2</Real>
 980       <Real>-1086.4629</Real>
 981       <Real>-29.565963</Real>
 982       <Real>-15.067789</Real>
 983       <Real>0.0000000</Real>
 984       <Real>15.659854</Real>
 985       <Real>31.934959</Real>
 986     </Sequence>
 987   </XvgData>
 988 </ReferenceData>