DL_POLY BENCHMARK2: AMBER 15-PEPTIDE IN 1247 WATERS                             
 ENERGY UNITS=kcal/mol 
       100  1.000000E-01        50
 -1.252034E+04  1.526110E+01 -1.264330E+04  1.018056E+03 -1.370979E+04
  2.079048E+00  3.029009E+01  1.606484E+01  0.000000E+00 -1.704752E+04
  1.030321E+01  1.375089E+04 -3.590626E+04  1.387290E+04  4.183466E+02
  0.000000E+00  5.051699E+01  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -6.607149E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -6.839534E+00  3.515326E-02  1.110551E-02  3.515326E-02
 -7.136648E+00 -3.946113E-01  1.110551E-02 -3.946113E-01 -5.845266E+00
       200  2.000000E-01        50
 -1.319835E+04  1.286126E+01 -1.330198E+04  1.385934E+03 -1.473734E+04
  2.700707E+00  3.035050E+01  1.637869E+01  0.000000E+00 -1.721975E+04
  3.840184E+00  1.224290E+04 -4.109837E+04  1.457821E+04  6.232912E+02
  0.000000E+00  8.673026E+01  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -5.868983E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -6.152528E+00  2.629012E-01  2.679125E-01  2.629012E-01
 -6.262584E+00 -2.509767E-01  2.679125E-01 -2.509767E-01 -5.191836E+00
       300  3.000000E-01        50
 -1.362587E+04  1.209785E+01 -1.372334E+04  1.635080E+03 -1.540792E+04
  3.091021E+00  3.037657E+01  1.603282E+01  0.000000E+00 -1.726274E+04
  3.167610E+00  1.108200E+04 -4.470434E+04  1.509099E+04  6.992416E+02
  0.000000E+00  1.111076E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -5.307784E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -5.395673E+00  2.603742E-01  1.948720E-01  2.603742E-01
 -5.731726E+00 -9.290501E-02  1.948720E-01 -9.290501E-02 -4.795952E+00
       400  4.000000E-01        50
 -1.393383E+04  1.184265E+01 -1.402925E+04  1.830017E+03 -1.590963E+04
  3.431218E+00  3.048435E+01  1.644872E+01  0.000000E+00 -1.719397E+04
  3.165148E+00  9.947706E+03 -4.755530E+04  1.539634E+04  7.354541E+02
  0.000000E+00  1.292117E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -4.757963E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -4.896322E+00  2.349814E-01  2.078833E-01  2.349814E-01
 -5.095706E+00  8.084259E-03  2.078833E-01  8.084259E-03 -4.281861E+00
       500  5.000000E-01        50
 -1.417857E+04  1.121645E+01 -1.426895E+04  1.987115E+03 -1.630796E+04
  3.757279E+00  3.116194E+01  1.697891E+01  0.000000E+00 -1.709111E+04
  2.435434E+00  8.900252E+03 -4.986484E+04  1.552832E+04  7.729629E+02
  0.000000E+00  1.492693E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -4.250668E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -4.275198E+00  2.257332E-01  1.886572E-02  2.257332E-01
 -4.603113E+00  6.308401E-02  1.886572E-02  6.308401E-02 -3.873693E+00
       600  6.000000E-01        50
 -1.435969E+04  1.104117E+01 -1.444865E+04  2.077102E+03 -1.657766E+04
  3.364212E+00  3.108437E+01  1.746515E+01  0.000000E+00 -1.707034E+04
  2.458387E+00  8.291617E+03 -5.120586E+04  1.557816E+04  7.297756E+02
  0.000000E+00  1.649240E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.956037E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -3.893320E+00  2.445983E-01 -3.749216E-02  2.445983E-01
 -4.373177E+00 -4.090308E-02 -3.749216E-02 -4.090308E-02 -3.601613E+00
       700  7.000000E-01        50
 -1.450649E+04  1.085318E+01 -1.459394E+04  2.122519E+03 -1.676878E+04
  3.747159E+00  3.153272E+01  1.704889E+01  0.000000E+00 -1.712484E+04
  2.126380E+00  8.014126E+03 -5.197208E+04  1.551193E+04  7.882837E+02
  0.000000E+00  1.817575E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.821316E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -3.768364E+00  1.695983E-01  1.471319E-02  1.695983E-01
 -4.169211E+00  5.310062E-03  1.471319E-02  5.310062E-03 -3.526373E+00
       800  8.000000E-01        50
 -1.464246E+04  1.067602E+01 -1.472848E+04  2.171581E+03 -1.695270E+04
  4.034752E+00  3.126145E+01  1.734650E+01  0.000000E+00 -1.710018E+04
  2.581323E+00  7.525988E+03 -5.279062E+04  1.539350E+04  8.127472E+02
  0.000000E+00  1.927277E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.586881E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -3.491286E+00  9.560657E-02 -5.401845E-02  9.560657E-02
 -3.873643E+00 -3.997744E-02 -5.401845E-02 -3.997744E-02 -3.395715E+00
       900  9.000000E-01        50
 -1.475210E+04  1.062412E+01 -1.483770E+04  2.198506E+03 -1.708963E+04
  4.044926E+00  3.153009E+01  1.784936E+01  0.000000E+00 -1.713871E+04
  2.439903E+00  7.312912E+03 -5.325220E+04  1.533222E+04  8.272621E+02
  0.000000E+00  1.960887E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.483119E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -3.381400E+00 -1.693542E-02 -1.213663E-01 -1.693542E-02
 -3.799814E+00 -9.659009E-02 -1.213663E-01 -9.659009E-02 -3.268144E+00
      1000  1.000000E+00        50
 -1.482758E+04  1.059605E+01 -1.491296E+04  2.243502E+03 -1.721359E+04
  3.732450E+00  3.290847E+01  2.049014E+01  0.000000E+00 -1.700405E+04
  2.238731E+00  6.683493E+03 -5.398900E+04  1.527136E+04  7.189210E+02
  0.000000E+00  2.048468E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.176413E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -2.939225E+00  7.065641E-02 -7.941979E-02  7.065641E-02
 -3.508620E+00 -5.657485E-02 -7.941979E-02 -5.657485E-02 -3.081394E+00
      1100  1.100000E+00        50
 -1.490683E+04  1.048388E+01 -1.499130E+04  2.262223E+03 -1.731196E+04
  4.312157E+00  3.342753E+01  2.069361E+01  0.000000E+00 -1.707856E+04
  2.837168E+00  6.663025E+03 -5.427473E+04  1.516887E+04  8.451200E+02
  0.000000E+00  2.121264E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -3.169499E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -3.003739E+00  8.131534E-02 -1.745612E-01  8.131534E-02
 -3.502398E+00  7.596750E-02 -1.745612E-01  7.596750E-02 -3.002359E+00
      1200  1.200000E+00        50
 -1.498197E+04  1.037559E+01 -1.506556E+04  2.305604E+03 -1.743070E+04
  4.193366E+00  3.340869E+01  2.192858E+01  0.000000E+00 -1.696997E+04
  2.279254E+00  6.114254E+03 -5.493398E+04  1.502345E+04  8.274600E+02
  0.000000E+00  2.179049E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.901364E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -2.701574E+00  1.989358E-01 -1.997136E-01  1.989358E-01
 -3.359566E+00  3.715425E-02 -1.997136E-01  3.715425E-02 -2.642953E+00
      1300  1.300000E+00        50
 -1.503441E+04  1.049291E+01 -1.511895E+04  2.284563E+03 -1.746775E+04
  4.723918E+00  3.543932E+01  2.406953E+01  0.000000E+00 -1.706784E+04
  2.493041E+00  6.250843E+03 -5.469715E+04  1.483641E+04  8.724766E+02
  0.000000E+00  2.143794E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.967666E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -2.726453E+00  9.041921E-02 -2.694624E-01  9.041921E-02
 -3.393200E+00  5.716246E-02 -2.694624E-01  5.716246E-02 -2.783344E+00
      1400  1.400000E+00        50
 -1.509713E+04  1.050646E+01 -1.518178E+04  2.275035E+03 -1.752541E+04
  5.539262E+00  3.830140E+01  2.475008E+01  0.000000E+00 -1.711457E+04
  2.516911E+00  6.202930E+03 -5.462308E+04  1.455330E+04  9.622129E+02
  0.000000E+00  2.201000E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.944337E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -2.480106E+00  1.543395E-01 -3.007255E-01  1.543395E-01
 -3.533467E+00  2.456667E-03 -3.007255E-01  2.456667E-03 -2.819438E+00
      1500  1.500000E+00        50
 -1.518671E+04  1.044798E+01 -1.527089E+04  2.297279E+03 -1.763889E+04
  5.731745E+00  3.925444E+01  2.573555E+01  0.000000E+00 -1.701713E+04
  2.604608E+00  5.640277E+03 -5.497852E+04  1.414422E+04  9.848151E+02
  0.000000E+00  2.252427E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.671393E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -2.243047E+00  1.712207E-01 -3.750786E-01  1.712207E-01
 -3.172053E+00  3.228423E-02 -3.750786E-01  3.228423E-02 -2.599080E+00
      1600  1.600000E+00        50
 -1.524304E+04  1.061189E+01 -1.532854E+04  2.312675E+03 -1.771556E+04
  6.043051E+00  4.188674E+01  2.641911E+01  0.000000E+00 -1.694392E+04
  4.220913E+00  5.242272E+03 -5.523605E+04  1.383896E+04  1.000345E+03
  0.000000E+00  2.410456E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.482333E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -1.975451E+00  9.927438E-02 -4.315733E-01  9.927438E-02
 -3.042828E+00  1.042256E-01 -4.315733E-01  1.042256E-01 -2.428719E+00
      1700  1.700000E+00        50
 -1.531186E+04  1.055027E+01 -1.539687E+04  2.321887E+03 -1.779586E+04
  6.195507E+00  4.462789E+01  2.628861E+01  0.000000E+00 -1.689322E+04
  3.928649E+00  4.884879E+03 -5.540287E+04  1.353445E+04  1.003151E+03
  0.000000E+00  2.350362E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.307894E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -1.734082E+00 -4.227082E-02 -5.176384E-01 -4.227082E-02
 -2.844144E+00  1.102715E-01 -5.176384E-01  1.102715E-01 -2.345458E+00
      1800  1.800000E+00        50
 -1.537381E+04  1.049073E+01 -1.545834E+04  2.336190E+03 -1.786911E+04
  5.947537E+00  4.511116E+01  2.352148E+01  0.000000E+00 -1.685565E+04
  3.358577E+00  4.589603E+03 -5.565181E+04  1.337578E+04  9.553723E+02
  0.000000E+00  2.367475E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.162654E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -1.629954E+00 -3.595878E-02 -4.809517E-01 -3.595878E-02
 -2.702838E+00  1.311115E-01 -4.809517E-01  1.311115E-01 -2.155170E+00
      1900  1.900000E+00        50
 -1.542651E+04  1.040056E+01 -1.551031E+04  2.362396E+03 -1.795082E+04
  7.261289E+00  4.634207E+01  2.451035E+01  0.000000E+00 -1.685889E+04
  3.432158E+00  4.439203E+03 -5.598406E+04  1.322482E+04  1.089515E+03
  0.000000E+00  2.486980E+02  0.000000E+00  4.698279E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00 -2.090460E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00 -1.350863E+00 -4.097070E-02 -4.087755E-01 -4.097070E-02
 -2.845810E+00  1.428869E-01 -4.087755E-01  1.428869E-01 -2.074709E+00
      2000  2.000000E+00        50
 -1.545621E+04  1.044276E+01 -1.554035E+04  2.370763E+03 -1.799448E+04
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