rual.txt

一个很好的分子动力学程序

  2.901400E+05  2.686004E+05  2.484220E+05  2.295373E+05
  2.118809E+05  1.953899E+05  1.800031E+05  1.656616E+05
  1.523083E+05  1.398883E+05  1.283485E+05  1.176382E+05
  1.077085E+05  9.851227E+04  9.000465E+04  8.214261E+04
  7.488516E+04  6.819321E+04  6.202928E+04  5.635804E+04
  5.114586E+04  4.636091E+04  4.197312E+04  3.795389E+04
  3.427639E+04  3.091544E+04  2.784714E+04  2.504915E+04
  2.250064E+04  2.018190E+04  1.807469E+04  1.616190E+04
  1.442751E+04  1.285674E+04  1.143576E+04  1.015181E+04
  8.992925E+03  7.948193E+03  7.007417E+03  6.161204E+03
  5.400901E+03  4.718570E+03  4.106875E+03  3.559084E+03
  3.069054E+03  2.631150E+03  2.240181E+03  1.891447E+03
  1.580678E+03  1.303952E+03  1.057728E+03  8.387662E+02
  6.441719E+02  4.713035E+02  3.177708E+02  1.814224E+02
  6.034290E+01 -4.722430E+01 -1.428274E+02 -2.278417E+02
 -3.035168E+02 -3.709851E+02 -4.311879E+02 -4.850159E+02
 -5.332368E+02 -5.765486E+02 -6.155378E+02 -6.507067E+02
 -6.825519E+02 -7.114538E+02 -7.377638E+02 -7.617842E+02
 -7.837627E+02 -8.039231E+02 -8.224612E+02 -8.395440E+02
 -8.553058E+02 -8.698550E+02 -8.832961E+02 -8.956876E+02
 -9.071129E+02 -9.176096E+02 -9.272350E+02 -9.360165E+02
 -9.439753E+02 -9.511387E+02 -9.575263E+02 -9.631427E+02
 -9.679957E+02 -9.721046E+02 -9.754640E+02 -9.780773E+02
 -9.799518E+02 -9.810948E+02 -9.814952E+02 -9.811803E+02
 -9.801365E+02 -9.783772E+02 -9.759058E+02 -9.727384E+02
 -9.688714E+02 -9.643218E+02 -9.590946E+02 -9.532074E+02
 -9.466675E+02 -9.394961E+02 -9.317047E+02 -9.233099E+02
 -9.143284E+02 -9.047784E+02 -8.946772E+02 -8.840472E+02
 -8.729030E+02 -8.612727E+02 -8.491723E+02 -8.366222E+02
 -8.236498E+02 -8.102710E+02 -7.965106E+02 -7.823909E+02
 -7.679358E+02 -7.531634E+02 -7.381028E+02 -7.227697E+02
 -7.071911E+02 -6.913859E+02 -6.753771E+02 -6.591855E+02
 -6.428317E+02 -6.263390E+02 -6.097258E+02 -5.930144E+02
 -5.762201E+02 -5.593679E+02 -5.424719E+02 -5.255533E+02
 -5.086290E+02 -4.917187E+02 -4.748360E+02 -4.580009E+02
 -4.412293E+02 -4.245372E+02 -4.079399E+02 -3.914534E+02
 -3.750926E+02 -3.588714E+02 -3.428057E+02 -3.269087E+02
 -3.111954E+02 -2.956795E+02 -2.803744E+02 -2.652946E+02
 -2.504531E+02 -2.358642E+02 -2.215412E+02 -2.074984E+02
 -1.937497E+02 -1.803100E+02 -1.671930E+02 -1.544145E+02
 -1.419901E+02 -1.299356E+02 -1.182680E+02 -1.070045E+02
 -9.616368E+01 -8.576432E+01 -7.582684E+01 -6.637250E+01
 -5.742378E+01 -4.900472E+01 -4.114075E+01 -3.385886E+01
 -2.718790E+01 -2.115872E+01 -1.580416E+01 -1.115953E+01
 -7.262386E+00 -4.153101E+00 -1.874861E+00 -4.739526E-01
  0.000000E+00
 POTENTIAL DENS   2   201  1.000000E+00  5.554981E+00
  1.071496E+01  1.055874E+01  1.040252E+01  1.022273E+01
  1.002208E+01  9.803268E+00  9.568913E+00  9.321535E+00
  9.063540E+00  8.797200E+00  8.524652E+00  8.247877E+00
  7.968698E+00  7.688783E+00  7.409643E+00  7.132628E+00
  6.858944E+00  6.589635E+00  6.325621E+00  6.067679E+00
  5.816456E+00  5.572494E+00  5.336215E+00  5.107947E+00
  4.887924E+00  4.676303E+00  4.473160E+00  4.278509E+00
  4.092303E+00  3.914450E+00  3.744807E+00  3.583202E+00
  3.429427E+00  3.283245E+00  3.144404E+00  3.012639E+00
  2.887662E+00  2.769190E+00  2.656924E+00  2.550571E+00
  2.449834E+00  2.354423E+00  2.264050E+00  2.178433E+00
  2.097300E+00  2.020385E+00  1.947435E+00  1.878202E+00
  1.812456E+00  1.749971E+00  1.690537E+00  1.633954E+00
  1.580031E+00  1.528591E+00  1.479466E+00  1.432502E+00
  1.387550E+00  1.344476E+00  1.303151E+00  1.263459E+00
  1.225291E+00  1.188545E+00  1.153130E+00  1.118960E+00
  1.085956E+00  1.054046E+00  1.023164E+00  9.932500E-01
  9.642485E-01  9.361091E-01  9.087864E-01  8.822377E-01
  8.564256E-01  8.313154E-01  8.068758E-01  7.830783E-01
  7.598968E-01  7.373080E-01  7.152906E-01  6.938244E-01
  6.728926E-01  6.524783E-01  6.325671E-01  6.131454E-01
  5.942005E-01  5.757206E-01  5.576959E-01  5.401157E-01
  5.229705E-01  5.062522E-01  4.899522E-01  4.740625E-01
  4.585759E-01  4.434852E-01  4.287832E-01  4.144635E-01
  4.005189E-01  3.869430E-01  3.737301E-01  3.608736E-01
  3.483673E-01  3.362052E-01  3.243811E-01  3.128889E-01
  3.017229E-01  2.908765E-01  2.803440E-01  2.701195E-01
  2.601970E-01  2.505702E-01  2.412335E-01  2.321809E-01
  2.234060E-01  2.149032E-01  2.066665E-01  1.986898E-01
  1.909673E-01  1.834932E-01  1.762616E-01  1.692666E-01
  1.625024E-01  1.559635E-01  1.496440E-01  1.435383E-01
  1.376409E-01  1.319462E-01  1.264488E-01  1.211432E-01
  1.160243E-01  1.110866E-01  1.063252E-01  1.017349E-01
  9.731062E-02  9.304761E-02  8.894083E-02  8.498587E-02
  8.117766E-02  7.751209E-02  7.398434E-02  7.059025E-02
  6.732549E-02  6.418580E-02  6.116722E-02  5.826568E-02
  5.547733E-02  5.279832E-02  5.022512E-02  4.775392E-02
  4.538138E-02  4.310400E-02  4.091846E-02  3.882157E-02
  3.681019E-02  3.488129E-02  3.303189E-02  3.125920E-02
  2.956040E-02  2.793278E-02  2.637383E-02  2.488098E-02
  2.345183E-02  2.208401E-02  2.077531E-02  1.952349E-02
  1.832651E-02  1.718231E-02  1.608893E-02  1.504456E-02
  1.404734E-02  1.309560E-02  1.218766E-02  1.132199E-02
  1.049705E-02  9.711393E-03  8.963695E-03  8.252624E-03
  7.576989E-03  6.935603E-03  6.327396E-03  5.751323E-03
  5.206453E-03  4.691883E-03  4.206772E-03  3.750402E-03
  3.322063E-03  2.921149E-03  2.547100E-03  2.199449E-03
  1.877776E-03  1.581757E-03  1.311125E-03  1.065686E-03
  8.453429E-04  6.500552E-04  4.798804E-04  3.349506E-04
  2.154919E-04  1.218129E-04  5.431820E-05  1.351316E-05
  0.000000E+00
 POTENTIAL EMBED   2   201  0.000000E+00  5.078339E+01
  0.000000E+00 -3.621200E+03 -5.894294E+03 -7.992846E+03
 -9.968384E+03 -1.184037E+04 -1.359269E+04 -1.517470E+04
 -1.663132E+04 -1.798901E+04 -1.926234E+04 -2.046030E+04
 -2.158894E+04 -2.265277E+04 -2.365529E+04 -2.459949E+04
 -2.548796E+04 -2.632308E+04 -2.710705E+04 -2.784206E+04
 -2.849704E+04 -2.904378E+04 -2.950127E+04 -2.988380E+04
 -3.020239E+04 -3.046571E+04 -3.068094E+04 -3.085396E+04
 -3.098995E+04 -3.109326E+04 -3.116793E+04 -3.121750E+04
 -3.124516E+04 -3.125393E+04 -3.124649E+04 -3.122556E+04
 -3.119361E+04 -3.115289E+04 -3.110555E+04 -3.104593E+04
 -3.097358E+04 -3.089164E+04 -3.080361E+04 -3.071197E+04
 -3.061935E+04 -3.052810E+04 -3.044026E+04 -3.035761E+04
 -3.028230E+04 -3.021566E+04 -3.015922E+04 -3.011450E+04
 -3.008265E+04 -3.006501E+04 -3.006247E+04 -3.007635E+04
 -3.010731E+04 -3.015647E+04 -3.022433E+04 -3.031202E+04
 -3.041996E+04 -3.054802E+04 -3.068849E+04 -3.084098E+04
 -3.100693E+04 -3.118737E+04 -3.138386E+04 -3.159714E+04
 -3.182797E+04 -3.207735E+04 -3.234611E+04 -3.263449E+04
 -3.294333E+04 -3.327311E+04 -3.362409E+04 -3.399684E+04
 -3.439149E+04 -3.480855E+04 -3.524822E+04 -3.571050E+04
 -3.619574E+04 -3.670423E+04 -3.723588E+04 -3.779084E+04
 -3.836922E+04 -3.897115E+04 -3.959652E+04 -4.024544E+04
 -4.091787E+04 -4.161325E+04 -4.233021E+04 -4.306877E+04
 -4.382923E+04 -4.461129E+04 -4.541522E+04 -4.624114E+04
 -4.708879E+04 -4.795817E+04 -4.884931E+04 -4.976228E+04
 -5.069693E+04 -5.165317E+04 -5.263119E+04 -5.363047E+04
 -5.465139E+04 -5.569359E+04 -5.675700E+04 -5.784158E+04
 -5.894735E+04 -6.007391E+04 -6.122150E+04 -6.238985E+04
 -6.357882E+04 -6.478838E+04 -6.601834E+04 -6.726849E+04
 -6.853896E+04 -6.982955E+04 -7.113994E+04 -7.247017E+04
 -7.382013E+04 -7.518959E+04 -7.657643E+04 -7.797558E+04
 -7.938726E+04 -8.081169E+04 -8.224880E+04 -8.369901E+04
 -8.516220E+04 -8.663849E+04 -8.812818E+04 -8.963127E+04
 -9.114762E+04 -9.267758E+04 -9.422116E+04 -9.577813E+04
 -9.734874E+04 -9.893316E+04 -1.005311E+05 -1.021426E+05
 -1.037679E+05 -1.054069E+05 -1.070595E+05 -1.087257E+05
 -1.104057E+05 -1.120992E+05 -1.138062E+05 -1.155268E+05
 -1.172611E+05 -1.190086E+05 -1.207698E+05 -1.225442E+05
 -1.243322E+05 -1.261334E+05 -1.279478E+05 -1.297757E+05
 -1.316166E+05 -1.334706E+05 -1.353378E+05 -1.372181E+05
 -1.391113E+05 -1.410172E+05 -1.429356E+05 -1.448660E+05
 -1.468089E+05 -1.487640E+05 -1.507312E+05 -1.527106E+05
 -1.547020E+05 -1.567055E+05 -1.587211E+05 -1.607485E+05
 -1.627879E+05 -1.648390E+05 -1.669022E+05 -1.689770E+05
 -1.710635E+05 -1.731617E+05 -1.752717E+05 -1.773929E+05
 -1.795259E+05 -1.816702E+05 -1.838261E+05 -1.859933E+05
 -1.881717E+05 -1.903614E+05 -1.925623E+05 -1.947744E+05
 -1.969977E+05 -1.992320E+05 -2.014773E+05 -2.037336E+05
 -2.060008E+05 -2.082787E+05 -2.105676E+05 -2.128672E+05
 -2.151774E+05 -2.174985E+05 -2.198300E+05 -2.221722E+05
 -2.245144E+05
 POTENTIAL PAIR   1  2   201  0.000000E+00  5.150000E+00
  4.701612E+05  4.555195E+05  4.412215E+05  4.272607E+05
  4.136317E+05  4.003291E+05  3.873467E+05  3.746795E+05
  3.623220E+05  3.502687E+05  3.385140E+05  3.270533E+05
  3.158807E+05  3.049912E+05  2.943801E+05  2.840419E+05
  2.739717E+05  2.641649E+05  2.546163E+05  2.453210E+05
  2.362747E+05  2.274723E+05  2.189092E+05  2.105810E+05
  2.024831E+05  1.946108E+05  1.869602E+05  1.795264E+05
  1.723053E+05  1.652928E+05  1.584844E+05  1.518762E+05
  1.454640E+05  1.392437E+05  1.332113E+05  1.273632E+05
  1.216950E+05  1.162032E+05  1.108839E+05  1.057333E+05
  1.007479E+05  9.592401E+04  9.125793E+04  8.674626E+04
  8.238540E+04  7.817202E+04  7.410269E+04  7.017404E+04
  6.638281E+04  6.272577E+04  5.919973E+04  5.580147E+04
  5.252797E+04  4.937614E+04  4.634295E+04  4.342548E+04
  4.062079E+04  3.792596E+04  3.533824E+04  3.285481E+04
  3.047290E+04  2.818985E+04  2.600301E+04  2.390972E+04
  2.190747E+04  1.999371E+04  1.816594E+04  1.642175E+04
  1.475872E+04  1.317448E+04  1.166674E+04  1.023321E+04
  8.871646E+03  7.579859E+03  6.355692E+03  5.197008E+03
  4.101750E+03  3.067867E+03  2.093347E+03  1.176242E+03
  3.146165E+02 -4.934280E+02 -1.249730E+03 -1.956112E+03
 -2.614361E+03 -3.226211E+03 -3.793374E+03 -4.317523E+03
 -4.800302E+03 -5.243306E+03 -5.648106E+03 -6.016240E+03
 -6.349205E+03 -6.648469E+03 -6.915471E+03 -7.151607E+03
 -7.358249E+03 -7.536733E+03 -7.688361E+03 -7.814413E+03
 -7.916120E+03 -7.994708E+03 -8.051349E+03 -8.087195E+03
 -8.103370E+03 -8.100965E+03 -8.081032E+03 -8.044613E+03
 -7.992709E+03 -7.926297E+03 -7.846319E+03 -7.753708E+03
 -7.649350E+03 -7.534104E+03 -7.408812E+03 -7.274301E+03
 -7.131337E+03 -6.980692E+03 -6.823098E+03 -6.659268E+03
 -6.489885E+03 -6.315609E+03 -6.137081E+03 -5.954910E+03
 -5.769686E+03 -5.581978E+03 -5.392326E+03 -5.201252E+03
 -5.009256E+03 -4.816814E+03 -4.624378E+03 -4.432388E+03
 -4.241252E+03 -4.051363E+03 -3.863096E+03 -3.676801E+03
 -3.492808E+03 -3.311434E+03 -3.132972E+03 -2.957695E+03
 -2.785864E+03 -2.617715E+03 -2.453468E+03 -2.293331E+03
 -2.137488E+03 -1.986109E+03 -1.839346E+03 -1.697340E+03
 -1.560211E+03 -1.428063E+03 -1.300990E+03 -1.179066E+03
 -1.062352E+03 -9.508975E+02 -8.447359E+02 -7.438843E+02
 -6.483514E+02 -5.581325E+02 -4.732053E+02 -3.935405E+02
 -3.190961E+02 -2.498149E+02 -1.856322E+02 -1.264721E+02
 -7.224454E+01 -2.285283E+01  2.181037E+01  6.186446E+01
  9.743572E+01  1.286598E+02  1.556830E+02  1.786577E+02
  1.977454E+02  2.131158E+02  2.249453E+02  2.334180E+02
  2.387244E+02  2.410615E+02  2.406329E+02  2.376477E+02
  2.323207E+02  2.248716E+02  2.155254E+02  2.045116E+02
  1.920635E+02  1.784189E+02  1.638191E+02  1.485083E+02
  1.327339E+02  1.167465E+02  1.007978E+02  8.514235E+01
  7.003675E+01  5.573775E+01  4.250413E+01  3.059528E+01
  2.027037E+01  1.178927E+01  5.411527E+00  1.395733E+00
  0.000000E+00
eunit erg