DL_POLY BENCHMARK 6: VALINOMYCIN + K + 1223 SPC WATER MOLECULES                 
 ENERGY UNITS=kcal/mol 
       100  1.000000E-01        47
 -9.095546E+03  3.068231E+02 -1.143442E+04  1.800140E+03 -1.332303E+04
  0.000000E+00  7.152234E+01  1.694888E+01  0.000000E+00 -9.764648E+03
  0.000000E+00  6.688235E+03 -4.654944E+04  1.332409E+04  0.000000E+00
  0.000000E+00  3.991358E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.007911E+00  1.059464E-01  5.901147E-02  1.405896E-01
  2.207831E-01  5.239360E-02  3.647122E-02  1.580704E-01  1.888031E-01
  4.759799E-02  2.668906E-01  4.561090E-01 -7.139348E-01 -1.593819E-01
  6.692676E-02 -1.593819E-01 -1.038694E+00  2.585018E-01  6.692676E-02
  2.585018E-01 -1.271105E+00
       200  2.000000E-01        47
 -9.095653E+03  3.123979E+02 -1.147524E+04  1.840476E+03 -1.341261E+04
  0.000000E+00  7.951449E+01  1.737609E+01  0.000000E+00 -9.768064E+03
  0.000000E+00  6.788554E+03 -4.712126E+04  1.341361E+04  0.000000E+00
  0.000000E+00  4.049620E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.015588E+00  2.415338E-01  1.340279E-01  3.474667E-01
  4.680527E-01  1.016005E-01  9.394801E-02  1.235986E-01  7.531403E-01
  8.474822E-02  6.884393E-01  9.002339E-01 -1.204334E+00  8.528989E-02
 -2.390498E-01  8.528989E-02 -1.071414E+00  1.951615E-01 -2.390498E-01
  1.951615E-01 -7.710141E-01
       300  3.000000E-01        47
 -9.095295E+03  3.104651E+02 -1.145989E+04  1.883930E+03 -1.343205E+04
  0.000000E+00  7.155165E+01  1.667704E+01  0.000000E+00 -9.521034E+03
  0.000000E+00  6.019838E+03 -4.766584E+04  1.342954E+04  0.000000E+00
  0.000000E+00  4.025613E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -6.447519E-01  3.592284E-01  1.885500E-01  4.294230E-01
  6.077429E-01  1.018364E-01  1.365950E-01  3.604109E-01  1.068615E+00
  3.133396E-01  1.168186E+00  1.433431E+00 -8.344741E-01  1.140860E-01
 -2.431867E-02  1.140860E-01 -7.052294E-01 -1.162423E-01 -2.431867E-02
 -1.162423E-01 -3.945522E-01
       400  4.000000E-01        47
 -9.095527E+03  3.126753E+02 -1.147896E+04  1.745981E+03 -1.332165E+04
  0.000000E+00  7.833812E+01  1.837000E+01  0.000000E+00 -9.975406E+03
  0.000000E+00  7.410007E+03 -4.576346E+04  1.332261E+04  0.000000E+00
  0.000000E+00  3.985085E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.325214E+00  5.032862E-01  3.009969E-01  4.695773E-01
  8.249617E-01  1.768563E-01  2.959272E-01  4.834907E-01  1.209091E+00
  2.594314E-01  1.634965E+00  1.961703E+00 -9.241831E-01 -3.546323E-01
 -3.371001E-01 -3.546323E-01 -1.273638E+00  6.541834E-02 -3.371001E-01
  6.541834E-02 -1.777821E+00
       500  5.000000E-01        47
 -9.095594E+03  3.120309E+02 -1.147855E+04  1.717576E+03 -1.328912E+04
  0.000000E+00  7.624427E+01  1.674375E+01  0.000000E+00 -1.015943E+04
  0.000000E+00  7.938718E+03 -4.536874E+04  1.329041E+04  0.000000E+00
  0.000000E+00  4.001706E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.595369E+00  5.841638E-01  3.329489E-01  4.899287E-01
  9.056499E-01  2.240006E-01  3.575810E-01  5.723156E-01  1.098954E+00
  2.851848E-01  2.123122E+00  2.493169E+00 -1.648277E+00 -2.713057E-01
 -1.520891E-01 -2.713057E-01 -1.379800E+00  1.293045E-01 -1.520891E-01
  1.293045E-01 -1.758030E+00
       600  6.000000E-01        47
 -9.095399E+03  3.078536E+02 -1.145177E+04  1.728663E+03 -1.327456E+04
  0.000000E+00  7.556848E+01  1.856442E+01  0.000000E+00 -1.008062E+04
  0.000000E+00  7.623393E+03 -4.549384E+04  1.327437E+04  0.000000E+00
  0.000000E+00  3.984285E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.469144E+00  7.160197E-01  3.028129E-01  6.334150E-01
  1.120549E+00  3.004470E-01  3.175157E-01  4.729632E-01  9.800962E-01
  5.778340E-01  2.592982E+00  3.063635E+00 -1.251551E+00 -1.826355E-01
  2.471157E-01 -1.826355E-01 -1.570257E+00  1.710238E-01  2.471157E-01
  1.710238E-01 -1.585624E+00
       700  7.000000E-01        47
 -9.095376E+03  3.149220E+02 -1.151018E+04  1.733201E+03 -1.333778E+04
  0.000000E+00  8.080168E+01  1.359149E+01  0.000000E+00 -1.018147E+04
  0.000000E+00  8.020177E+03 -4.558313E+04  1.333635E+04  0.000000E+00
  0.000000E+00  4.026695E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.614114E+00  7.822570E-01  3.826678E-01  6.458968E-01
  1.187107E+00  3.346540E-01  4.032681E-01  5.072234E-01  1.097339E+00
  4.615368E-01  2.999633E+00  3.533761E+00 -1.521652E+00 -1.148175E-01
  7.160917E-02 -1.148175E-01 -1.397413E+00 -1.149541E-01  7.160917E-02
 -1.149541E-01 -1.923278E+00
       800  8.000000E-01        47
 -9.095327E+03  3.134075E+02 -1.150378E+04  1.834164E+03 -1.343054E+04
  0.000000E+00  7.540305E+01  1.718735E+01  0.000000E+00 -9.810615E+03
  0.000000E+00  6.869078E+03 -4.691074E+04  1.342895E+04  0.000000E+00
  0.000000E+00  4.035087E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.048259E+00  6.456010E-01  3.993136E-01  6.887320E-01
  1.009032E+00  2.799647E-01  4.754633E-01  6.907008E-01  1.208395E+00
  2.226365E-01  3.353350E+00  3.934245E+00 -9.612117E-01  6.560105E-01
  5.786431E-01  6.560105E-01 -1.005752E+00 -1.934006E-01  5.786431E-01
 -1.934006E-01 -1.177813E+00
       900  9.000000E-01        47
 -9.095399E+03  3.057913E+02 -1.145272E+04  1.694206E+03 -1.324144E+04
  0.000000E+00  7.812381E+01  1.638545E+01  0.000000E+00 -1.020162E+04
  0.000000E+00  7.904897E+03 -4.499591E+04  1.324014E+04  0.000000E+00
  0.000000E+00  3.966067E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.626135E+00  7.357827E-01  3.789884E-01  6.143433E-01
  1.119311E+00  3.158452E-01  4.200185E-01  7.815711E-01  9.096687E-01
  1.715334E-01  3.699065E+00  4.320504E+00 -1.965320E+00 -2.254122E-01
  2.203782E-01 -2.254122E-01 -1.414457E+00  2.303902E-01  2.203782E-01
  2.303902E-01 -1.498629E+00
      1000  1.000000E+00        47
 -9.095661E+03  3.113046E+02 -1.150139E+04  1.716394E+03 -1.330894E+04
  0.000000E+00  7.185271E+01  1.930434E+01  0.000000E+00 -1.012030E+04
  0.000000E+00  7.725126E+03 -4.536162E+04  1.331135E+04  0.000000E+00
  0.000000E+00  3.977539E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.493778E+00  9.873252E-01  4.118903E-01  6.414893E-01
  1.461694E+00  3.015494E-01  3.823894E-01  6.165459E-01  1.099643E+00
  4.995622E-02  4.033406E+00  4.725112E+00 -8.868436E-01  3.198629E-01
  1.293579E-01  3.198629E-01 -1.989256E+00 -7.450298E-01  1.293579E-01
 -7.450298E-01 -1.605234E+00
      1100  1.100000E+00        47
 -9.095659E+03  3.189179E+02 -1.156632E+04  1.738157E+03 -1.340416E+04
  0.000000E+00  7.576032E+01  2.391798E+01  0.000000E+00 -1.014539E+04
  0.000000E+00  7.895855E+03 -4.565057E+04  1.340391E+04  0.000000E+00
  0.000000E+00  4.014251E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.521181E+00  1.094409E+00  4.686993E-01  7.433475E-01
  1.597005E+00  3.561142E-01  5.248482E-01  6.724550E-01  1.458680E+00
  1.376071E-02  4.401703E+00  5.107463E+00 -1.468121E+00 -9.673144E-03
 -1.956654E-01 -9.673144E-03 -8.411515E-01  1.225124E-01 -1.956654E-01
  1.225124E-01 -2.254270E+00
      1200  1.200000E+00        47
 -9.095452E+03  3.055529E+02 -1.147298E+04  1.755645E+03 -1.332147E+04
  0.000000E+00  7.219013E+01  2.065658E+01  0.000000E+00 -1.008460E+04
  0.000000E+00  7.484000E+03 -4.574308E+04  1.331997E+04  0.000000E+00
  0.000000E+00  3.990711E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.416819E+00  1.017547E+00  5.506778E-01  9.598331E-01
  1.494442E+00  4.167401E-01  6.909072E-01  7.410680E-01  1.562338E+00
  3.822466E-01  4.760799E+00  5.487205E+00 -1.184780E+00 -1.334855E-01
 -3.108725E-01 -1.334855E-01 -1.702232E+00 -1.532900E-01 -3.108725E-01
 -1.532900E-01 -1.363445E+00
      1300  1.300000E+00        47
 -9.095606E+03  3.128526E+02 -1.153720E+04  1.773529E+03 -1.339476E+04
  0.000000E+00  6.406329E+01  1.996769E+01  0.000000E+00 -1.003931E+04
  0.000000E+00  7.433750E+03 -4.607964E+04  1.339409E+04  0.000000E+00
  0.000000E+00  4.011931E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.335768E+00  1.145826E+00  5.906476E-01  8.395164E-01
  1.770982E+00  3.801465E-01  7.824530E-01  8.801145E-01  1.822848E+00
  7.821494E-01  5.124294E+00  5.816835E+00 -1.288395E+00 -6.833320E-02
 -4.180143E-01 -6.833320E-02 -1.320140E+00 -1.017578E-01 -4.180143E-01
 -1.017578E-01 -1.398770E+00
      1400  1.400000E+00        47
 -9.095685E+03  3.096172E+02 -1.152168E+04  1.771520E+03 -1.336853E+04
  0.000000E+00  6.004559E+01  1.528604E+01  0.000000E+00 -9.951218E+03
  0.000000E+00  7.092697E+03 -4.615265E+04  1.336824E+04  0.000000E+00
  0.000000E+00  3.987710E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.189432E+00  1.373464E+00  6.452815E-01  1.476634E+00
  2.063155E+00  4.784404E-01  6.778139E-01  1.091140E+00  2.084483E+00
  1.377328E+00  5.509318E+00  6.295478E+00 -1.207508E+00  3.934030E-01
 -3.358502E-01  3.934030E-01 -1.382771E+00 -2.850533E-01 -3.358502E-01
 -2.850533E-01 -9.780166E-01
      1500  1.500000E+00        47
 -9.095762E+03  3.124265E+02 -1.155274E+04  1.799846E+03 -1.344008E+04
  0.000000E+00  6.473933E+01  2.275603E+01  0.000000E+00 -9.804745E+03
  0.000000E+00  6.667195E+03 -4.652938E+04  1.344121E+04  0.000000E+00
  0.000000E+00  3.975537E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -9.544901E-01  1.553098E+00  7.436482E-01  1.932777E+00
  2.205344E+00  7.033882E-01  7.273216E-01  1.378556E+00  1.969878E+00
  1.888002E+00  5.918480E+00  6.728806E+00 -8.058236E-01 -2.833706E-01
  1.305936E-01 -2.833706E-01 -1.292952E+00 -3.733782E-01  1.305936E-01
 -3.733782E-01 -7.646946E-01
      1600  1.600000E+00        47
 -9.095849E+03  3.101343E+02 -1.154501E+04  1.806590E+03 -1.344071E+04
  0.000000E+00  6.568093E+01  2.342286E+01  0.000000E+00 -9.856992E+03
  0.000000E+00  6.759729E+03 -4.662340E+04  1.344010E+04  0.000000E+00
  0.000000E+00  3.994303E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.018444E+00  1.755513E+00  8.955621E-01  1.948423E+00
  2.420945E+00  9.193417E-01  6.962776E-01  1.710742E+00  1.876042E+00
  1.719387E+00  6.296465E+00  7.149257E+00 -1.348900E+00  2.712045E-01
  4.141742E-02  2.712045E-01 -1.239837E+00  4.060868E-01  4.141742E-02
  4.060868E-01 -4.665958E-01
      1700  1.700000E+00        47
 -9.095711E+03  3.034199E+02 -1.150311E+04  1.757028E+03 -1.335578E+04
  0.000000E+00  7.215823E+01  2.348009E+01  0.000000E+00 -1.009692E+04
  0.000000E+00  7.349231E+03 -4.596054E+04  1.335620E+04  0.000000E+00
  0.000000E+00  3.995357E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.365530E+00  1.856328E+00  1.104763E+00  1.601375E+00
  2.545258E+00  9.542874E-01  9.071078E-01  1.880203E+00  2.281298E+00
  1.508900E+00  6.679919E+00  7.527448E+00 -1.329280E+00  4.951082E-01
 -3.352409E-01  4.951082E-01 -1.615626E+00  5.182701E-01 -3.352409E-01
  5.182701E-01 -1.151682E+00
      1800  1.800000E+00        47
 -9.095862E+03  3.194438E+02 -1.163389E+04  1.807359E+03 -1.353035E+04
  0.000000E+00  7.173428E+01  1.736312E+01  0.000000E+00 -1.000876E+04
  0.000000E+00  7.303317E+03 -4.675705E+04  1.352998E+04  0.000000E+00
  0.000000E+00  4.053039E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.219914E+00  1.847587E+00  1.271097E+00  1.643409E+00
  2.424892E+00  1.004491E+00  1.241404E+00  1.936112E+00  2.792776E+00
  8.201608E-01  7.023263E+00  7.845874E+00 -1.057657E+00 -3.650283E-01
 -6.569687E-03 -3.650283E-01 -1.537982E+00  4.740768E-02 -6.569687E-03
  4.740768E-02 -1.064104E+00
      1900  1.900000E+00        47
 -9.095690E+03  3.080238E+02 -1.155716E+04  1.778312E+03 -1.342682E+04
  0.000000E+00  7.129240E+01  2.004889E+01  0.000000E+00 -1.003982E+04
  0.000000E+00  7.191302E+03 -4.628035E+04  1.342912E+04  0.000000E+00
  0.000000E+00  4.004252E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -1.251086E+00  1.913475E+00  1.090196E+00  1.499401E+00
  2.614954E+00  9.245625E-01  1.143978E+00  1.556105E+00  2.547990E+00
  1.023223E+00  7.267901E+00  8.124356E+00 -1.075191E+00 -2.783518E-01
  1.372486E-01 -2.783518E-01 -1.232650E+00 -1.056148E-01  1.372486E-01
 -1.056148E-01 -1.445417E+00
      2000  2.000000E+00        47
 -9.095768E+03  3.149083E+02 -1.162083E+04  1.851883E+03 -1.356766E+04
  0.000000E+00  7.791946E+01  1.702882E+01  0.000000E+00 -9.979304E+03
  0.000000E+00  7.081228E+03 -4.722163E+04  1.356728E+04  0.000000E+00
  0.000000E+00  4.073557E+04  0.000000E+00  4.556250E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
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