nbal.txt

一个很好的分子动力学程序

 -5.430486E+02 -5.367044E+02 -5.304011E+02 -5.241399E+02
 -5.179183E+02 -5.117383E+02 -5.055977E+02 -4.994974E+02
 -4.934389E+02 -4.874196E+02 -4.814419E+02 -4.755032E+02
 -4.696045E+02 -4.637475E+02 -4.579289E+02 -4.521516E+02
 -4.464132E+02 -4.407144E+02 -4.350569E+02 -4.294380E+02
 -4.238598E+02 -4.183202E+02 -4.128210E+02 -4.073607E+02
 -4.019395E+02 -3.965589E+02 -3.912165E+02 -3.859144E+02
 -3.806505E+02 -3.754258E+02 -3.702412E+02 -3.650945E+02
 -3.599878E+02 -3.549190E+02 -3.498891E+02 -3.448989E+02
 -3.399464E+02 -3.350336E+02 -3.301584E+02 -3.253217E+02
 -3.205245E+02 -3.157648E+02 -3.110443E+02 -3.063612E+02
 -3.017172E+02 -2.971105E+02 -2.925418E+02 -2.880122E+02
 -2.835197E+02 -2.790659E+02 -2.746490E+02 -2.702701E+02
 -2.659298E+02 -2.616261E+02 -2.573611E+02 -2.531326E+02
 -2.489417E+02 -2.447892E+02 -2.406730E+02 -2.365951E+02
 -2.325536E+02 -2.285493E+02 -2.245830E+02 -2.206527E+02
 -2.167604E+02 -2.129043E+02 -2.090850E+02 -2.053033E+02
 -2.015576E+02 -1.978494E+02 -1.941770E+02 -1.905419E+02
 -1.869428E+02 -1.833799E+02 -1.798543E+02 -1.763642E+02
 -1.729111E+02 -1.694935E+02 -1.661121E+02 -1.627674E+02
 -1.594582E+02 -1.561855E+02 -1.529481E+02 -1.497464E+02
 -1.465814E+02 -1.434513E+02 -1.403575E+02 -1.372987E+02
 -1.342754E+02 -1.312883E+02 -1.283360E+02 -1.254195E+02
 -1.225378E+02 -1.196920E+02 -1.168807E+02 -1.141044E+02
 -1.113639E+02 -1.086578E+02 -1.059871E+02 -1.033508E+02
 -1.007492E+02 -9.818300E+01 -9.565087E+01 -9.315394E+01
 -9.069101E+01 -8.826265E+01 -8.586913E+01 -8.350957E+01
 -8.118477E+01 -7.889378E+01 -7.663694E+01 -7.441474E+01
 -7.222616E+01 -7.007202E+01 -6.795137E+01 -6.586462E+01
 -6.381212E+01 -6.179297E+01 -5.980794E+01 -5.785616E+01
 -5.593835E+01 -5.405367E+01 -5.220242E+01 -5.038498E+01
 -4.860049E+01 -4.684966E+01 -4.513168E+01 -4.344685E+01
 -4.179548E+01 -4.017679E+01 -3.859139E+01 -3.703859E+01
 -3.551865E+01 -3.403180E+01 -3.257735E+01 -3.115589E+01
 -2.976675E+01 -2.841012E+01 -2.708630E+01 -2.579458E+01
 -2.453552E+01 -2.330848E+01 -2.211369E+01 -2.095132E+01
 -1.982082E+01 -1.872261E+01 -1.765617E+01 -1.662188E+01
 -1.561924E+01 -1.464843E+01 -1.370955E+01 -1.280217E+01
 -1.192661E+01 -1.108242E+01 -1.026975E+01 -9.488689E+00
 -8.738848E+00 -8.020480E+00 -7.333219E+00 -6.677167E+00
 -6.052390E+00 -5.458554E+00 -4.895854E+00 -4.363998E+00
 -3.863037E+00 -3.393008E+00 -2.953655E+00 -2.545099E+00
 -2.167109E+00 -1.819783E+00 -1.502910E+00 -1.216509E+00
 -9.605693E-01 -7.349200E-01 -5.395963E-01 -3.744543E-01
 -2.394777E-01 -1.346240E-01 -5.978793E-02 -1.493996E-02
  0.000000E+00
 POTENTIAL PAIR   2  2  3000  1.000000E+00  5.554982E+00
  0.000000E+00  7.524923E+05  7.480864E+05  7.437026E+05
  7.393409E+05  7.350010E+05  7.306829E+05  7.263867E+05
  7.221119E+05  7.178586E+05  7.136267E+05  7.094161E+05
  7.052268E+05  7.010584E+05  6.969110E+05  6.927846E+05
  6.886790E+05  6.845940E+05  6.805296E+05  6.764858E+05
  6.724623E+05  6.684591E+05  6.644761E+05  6.605132E+05
  6.565704E+05  6.526474E+05  6.487444E+05  6.448609E+05
  6.409971E+05  6.371530E+05  6.333282E+05  6.295228E+05
  6.257366E+05  6.219697E+05  6.182218E+05  6.144929E+05
  6.107829E+05  6.070917E+05  6.034192E+05  5.997654E+05
  5.961301E+05  5.925133E+05  5.889148E+05  5.853346E+05
  5.817726E+05  5.782287E+05  5.747028E+05  5.711950E+05
  5.677048E+05  5.642325E+05  5.607779E+05  5.573408E+05
  5.539214E+05  5.505193E+05  5.471345E+05  5.437670E+05
  5.404167E+05  5.370835E+05  5.337673E+05  5.304680E+05
  5.271856E+05  5.239200E+05  5.206711E+05  5.174388E+05
  5.142229E+05  5.110236E+05  5.078407E+05  5.046741E+05
  5.015237E+05  4.983894E+05  4.952712E+05  4.921689E+05
  4.890826E+05  4.860122E+05  4.829575E+05  4.799185E+05
  4.768951E+05  4.738872E+05  4.708949E+05  4.679179E+05
  4.649562E+05  4.620098E+05  4.590785E+05  4.561623E+05
  4.532612E+05  4.503751E+05  4.475038E+05  4.446472E+05
  4.418055E+05  4.389784E+05  4.361659E+05  4.333679E+05
  4.305845E+05  4.278154E+05  4.250607E+05  4.223201E+05
  4.195937E+05  4.168815E+05  4.141834E+05  4.114992E+05
  4.088290E+05  4.061725E+05  4.035299E+05  4.009009E+05
  3.982857E+05  3.956840E+05  3.930959E+05  3.905212E+05
  3.879598E+05  3.854118E+05  3.828771E+05  3.803556E+05
  3.778472E+05  3.753518E+05  3.728695E+05  3.704002E+05
  3.679437E+05  3.655000E+05  3.630692E+05  3.606509E+05
  3.582454E+05  3.558524E+05  3.534720E+05  3.511039E+05
  3.487483E+05  3.464051E+05  3.440741E+05  3.417553E+05
  3.394487E+05  3.371542E+05  3.348717E+05  3.326012E+05
  3.303427E+05  3.280961E+05  3.258611E+05  3.236381E+05
  3.214267E+05  3.192268E+05  3.170387E+05  3.148621E+05
  3.126968E+05  3.105431E+05  3.084008E+05  3.062696E+05
  3.041498E+05  3.020412E+05  2.999438E+05  2.978574E+05
  2.957820E+05  2.937177E+05  2.916642E+05  2.896217E+05
  2.875900E+05  2.855690E+05  2.835588E+05  2.815593E+05
  2.795704E+05  2.775920E+05  2.756241E+05  2.736668E+05
  2.717198E+05  2.697833E+05  2.678570E+05  2.659410E+05
  2.640352E+05  2.621396E+05  2.602541E+05  2.583787E+05
  2.565132E+05  2.546578E+05  2.528123E+05  2.509766E+05
  2.491507E+05  2.473348E+05  2.455284E+05  2.437318E+05
  2.419448E+05  2.401674E+05  2.383995E+05  2.366411E+05
  2.348922E+05  2.331528E+05  2.314226E+05  2.297017E+05
  2.279902E+05  2.262879E+05  2.245947E+05  2.229107E+05
  2.212358E+05  2.195698E+05  2.179130E+05  2.162650E+05
  2.146260E+05  2.129959E+05  2.113745E+05  2.097620E+05
  2.081582E+05  2.065631E+05  2.049766E+05  2.033989E+05
  2.018296E+05  2.002689E+05  1.987167E+05  1.971729E+05
  1.956375E+05  1.941104E+05  1.925918E+05  1.910814E+05
  1.895792E+05  1.880853E+05  1.865994E+05  1.851217E+05
  1.836522E+05  1.821906E+05  1.807371E+05  1.792916E+05
  1.778539E+05  1.764241E+05  1.750022E+05  1.735881E+05
  1.721817E+05  1.707832E+05  1.693923E+05  1.680090E+05
  1.666334E+05  1.652653E+05  1.639048E+05  1.625518E+05
  1.612064E+05  1.598683E+05  1.585376E+05  1.572143E+05
  1.558983E+05  1.545896E+05  1.532882E+05  1.519940E+05
  1.507069E+05  1.494271E+05  1.481542E+05  1.468885E+05
  1.456299E+05  1.443783E+05  1.431336E+05  1.418959E+05
  1.406651E+05  1.394411E+05  1.382240E+05  1.370137E+05
  1.358101E+05  1.346133E+05  1.334233E+05  1.322398E+05
  1.310630E+05  1.298929E+05  1.287293E+05  1.275722E+05
  1.264216E+05  1.252775E+05  1.241399E+05  1.230087E+05
  1.218838E+05  1.207653E+05  1.196532E+05  1.185473E+05
  1.174476E+05  1.163542E+05  1.152670E+05  1.141859E+05
  1.131110E+05  1.120421E+05  1.109794E+05  1.099226E+05
  1.088720E+05  1.078273E+05  1.067885E+05  1.057557E+05
  1.047287E+05  1.037077E+05  1.026924E+05  1.016829E+05
  1.006793E+05  9.968135E+04  9.868915E+04  9.770264E+04
  9.672178E+04  9.574657E+04  9.477696E+04  9.381293E+04
  9.285444E+04  9.190149E+04  9.095403E+04  9.001203E+04
  8.907548E+04  8.814434E+04  8.721859E+04  8.629820E+04
  8.538314E+04  8.447339E+04  8.356892E+04  8.266970E+04
  8.177571E+04  8.088692E+04  8.000330E+04  7.912484E+04
  7.825150E+04  7.738326E+04  7.652009E+04  7.566196E+04
  7.480886E+04  7.396076E+04  7.311763E+04  7.227944E+04
  7.144618E+04  7.061781E+04  6.979432E+04  6.897567E+04
  6.816185E+04  6.735283E+04  6.654858E+04  6.574909E+04
  6.495432E+04  6.416425E+04  6.337887E+04  6.259815E+04
  6.182206E+04  6.105057E+04  6.028368E+04  5.952134E+04
  5.876355E+04  5.801028E+04  5.726150E+04  5.651719E+04
  5.577734E+04  5.504191E+04  5.431088E+04  5.358424E+04
  5.286196E+04  5.214402E+04  5.143039E+04  5.072107E+04
  5.001601E+04  4.931520E+04  4.861862E+04  4.792626E+04
  4.723807E+04  4.655406E+04  4.587419E+04  4.519845E+04
  4.452680E+04  4.385924E+04  4.319575E+04  4.253629E+04
  4.188085E+04  4.122941E+04  4.058195E+04  3.993846E+04
  3.929890E+04  3.866325E+04  3.803152E+04  3.740366E+04
  3.677965E+04  3.615949E+04  3.554315E+04  3.493061E+04
  3.432185E+04  3.371686E+04  3.311560E+04  3.251808E+04
  3.192425E+04  3.133412E+04  3.074764E+04  3.016482E+04
  2.958563E+04  2.901005E+04  2.843806E+04  2.786965E+04
  2.730479E+04  2.674347E+04  2.618567E+04  2.563137E+04
  2.508056E+04  2.453321E+04  2.398931E+04  2.344884E+04
  2.291178E+04  2.237812E+04  2.184784E+04  2.132091E+04
  2.079734E+04  2.027708E+04  1.976013E+04  1.924649E+04
  1.873611E+04  1.822898E+04  1.772511E+04  1.722445E+04
  1.672701E+04  1.623275E+04  1.574167E+04  1.525375E+04
  1.476897E+04  1.428731E+04  1.380877E+04  1.333332E+04
  1.286095E+04  1.239164E+04  1.192538E+04  1.146214E+04
  1.100192E+04  1.054470E+04  1.009046E+04  9.639186E+03
  9.190867E+03  8.745489E+03  8.303028E+03  7.863470E+03
  7.426810E+03  6.993022E+03  6.562104E+03  6.134026E+03
  5.708780E+03  5.286351E+03  4.866724E+03  4.449884E+03
  4.035818E+03  3.624510E+03  3.215947E+03  2.810113E+03
  2.406996E+03  2.006579E+03  1.608850E+03  1.213793E+03
  8.213967E+02  4.316449E+02  4.452491E+01 -3.399776E+02
 -7.218760E+02 -1.101184E+03 -1.477916E+03 -1.852085E+03
 -2.223704E+03 -2.592787E+03 -2.959347E+03 -3.323397E+03
 -3.684951E+03 -4.044022E+03 -4.400622E+03 -4.754765E+03
 -5.106464E+03 -5.455732E+03 -5.802581E+03 -6.147024E+03
 -6.489075E+03 -6.828739E+03 -7.166042E+03 -7.500988E+03
 -7.833597E+03 -8.163867E+03 -8.491824E+03 -8.817474E+03
 -9.140830E+03 -9.461905E+03 -9.780711E+03 -1.009726E+04
 -1.041157E+04 -1.072363E+04 -1.103348E+04 -1.134113E+04
 -1.164656E+04 -1.194982E+04 -1.225090E+04 -1.254982E+04
 -1.284658E+04 -1.314121E+04 -1.343371E+04 -1.372409E+04
 -1.401237E+04 -1.429855E+04 -1.458265E+04 -1.486467E+04
 -1.514464E+04 -1.542255E+04 -1.569843E+04 -1.597228E+04
 -1.624411E+04 -1.651393E+04 -1.678176E+04 -1.704761E+04
 -1.731147E+04 -1.757338E+04 -1.783333E+04 -1.809134E+04
 -1.834742E+04 -1.860158E+04 -1.885382E+04 -1.910417E+04
 -1.935263E+04 -1.959920E+04 -1.984390E+04 -2.008675E+04
 -2.032774E+04 -2.056689E+04 -2.080422E+04 -2.103972E+04
 -2.127341E+04 -2.150530E+04 -2.173541E+04 -2.196373E+04
 -2.219028E+04 -2.241507E+04 -2.263810E+04 -2.285940E+04
 -2.307896E+04 -2.329680E+04 -2.351292E+04 -2.372734E+04
 -2.394006E+04 -2.415110E+04 -2.436046E+04 -2.456815E+04
 -2.477418E+04 -2.497857E+04 -2.518131E+04 -2.538242E+04
 -2.558191E+04 -2.577979E+04 -2.597606E+04 -2.617073E+04
 -2.636382E+04 -2.655533E+04 -2.674527E+04 -2.693364E+04
 -2.712047E+04 -2.730575E+04 -2.748950E+04 -2.767172E+04
 -2.785242E+04 -2.803161E+04 -2.820930E+04 -2.838549E+04
 -2.856021E+04 -2.873344E+04 -2.890520E+04 -2.907551E+04
 -2.924436E+04 -2.941177E+04 -2.957774E+04 -2.974228E+04
 -2.990540E+04 -3.006711E+04 -3.022742E+04 -3.038633E+04
 -3.054385E+04 -3.069999E+04 -3.085475E+04 -3.100815E+04
 -3.116019E+04 -3.131088E+04 -3.146023E+04 -3.160824E+04
 -3.175492E+04 -3.190029E+04 -3.204434E+04 -3.218708E+04
 -3.232853E+04 -3.246869E+04 -3.260756E+04 -3.274516E+04
 -3.288148E+04 -3.301655E+04 -3.315036E+04 -3.328292E+04
 -3.341424E+04 -3.354433E+04 -3.367319E+04 -3.380083E+04
 -3.392726E+04 -3.405248E+04 -3.417650E+04 -3.429934E+04
 -3.442098E+04 -3.454145E+04 -3.466074E+04 -3.477887E+04
 -3.489585E+04 -3.501167E+04 -3.512634E+04 -3.523987E+04
 -3.535228E+04 -3.546356E+04 -3.557371E+04 -3.568275E+04
 -3.579069E+04 -3.589753E+04 -3.600328E+04 -3.610793E+04
 -3.621150E+04 -3.631400E+04 -3.641544E+04 -3.651580E+04
 -3.661512E+04 -3.671338E+04 -3.681059E+04 -3.690678E+04
 -3.700192E+04 -3.709604E+04 -3.718915E+04 -3.728123E+04
 -3.737231E+04 -3.746238E+04 -3.755146E+04 -3.763955E+04
 -3.772665E+04 -3.781277E+04 -3.789793E+04 -3.798210E+04
 -3.806533E+04 -3.814759E+04 -3.822890E+04 -3.830927E+04
 -3.838870E+04 -3.846719E+04 -3.854475E+04 -3.862139E+04
 -3.869711E+04 -3.877193E+04 -3.884583E+04 -3.891883E+04
 -3.899093E+04 -3.906215E+04 -3.913248E+04 -3.920193E+04
 -3.927050E+04 -3.933820E+04 -3.940504E+04 -3.947102E+04
 -3.953614E+04 -3.960042E+04 -3.966384E+04 -3.972644E+04
 -3.978819E+04 -3.984912E+04 -3.990923E+04 -3.996851E+04
 -4.002697E+04 -4.008463E+04 -4.014149E+04 -4.019755E+04
 -4.025281E+04 -4.030727E+04 -4.036096E+04 -4.041386E+04
 -4.046599E+04 -4.051735E+04 -4.056794E+04 -4.061777E+04
 -4.066683E+04 -4.071515E+04 -4.076273E+04 -4.080955E+04
 -4.085564E+04 -4.090099E+04 -4.094562E+04 -4.098952E+04
 -4.103269E+04 -4.107515E+04 -4.111690E+04 -4.115794E+04
 -4.119828E+04 -4.123792E+04 -4.127686E+04 -4.131511E+04
 -4.135268E+04 -4.138957E+04 -4.142577E+04 -4.146131E+04
 -4.149617E+04 -4.153037E+04 -4.156391E+04 -4.159678E+04
 -4.162901E+04 -4.166059E+04 -4.169153E+04 -4.172182E+04
 -4.175148E+04 -4.178050E+04 -4.180890E+04 -4.183667E+04
 -4.186382E+04 -4.189035E+04 -4.191627E+04 -4.194159E+04
 -4.196629E+04 -4.199040E+04 -4.201391E+04 -4.203682E+04
 -4.205914E+04 -4.208088E+04 -4.210203E+04 -4.212261E+04
 -4.214261E+04 -4.216204E+04 -4.218090E+04 -4.219920E+04
 -4.221694E+04 -4.223412E+04 -4.225075E+04 -4.226682E+04
 -4.228235E+04 -4.229734E+04 -4.231179E+04 -4.232571E+04
 -4.233909E+04 -4.235194E+04 -4.236427E+04 -4.237607E+04
 -4.238736E+04 -4.239813E+04 -4.240839E+04 -4.241814E+04
 -4.242739E+04 -4.243613E+04 -4.244438E+04 -4.245213E+04
 -4.245939E+04 -4.246616E+04 -4.247245E+04 -4.247825E+04
 -4.248357E+04 -4.248843E+04 -4.249280E+04 -4.249671E+04
 -4.250015E+04 -4.250312E+04 -4.250564E+04 -4.250770E+04
 -4.250931E+04 -4.251046E+04 -4.251117E+04 -4.251143E+04