X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_gab%2F1L2Y_micro_001.rst;h=dc94442436dd683ff469ff380121918537b160ab;hb=59ccb87ee3cf984f400f362969613623be319541;hp=b1fe065e2cfe16a29dac8303cdc8c0510b45cf28;hpb=7f0d0e5fd989a56e8e969b0ead7aef311b290f51;p=unres.git diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst index b1fe065..dc94442 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 100000.000001333 27.3635642521498 -26.2215314648052 - 1.14203278734461 300.000000000000 + 100000.000001333 1014.81224733336 568.793052401272 + 1583.60529973463 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.20256E+00 -0.56621E-01 -0.64599E-01 - 0.94593E-01 0.15290E+00 0.35759E+00 - -0.31466E+00 -0.27502E+00 -0.47835E-02 - 0.13190E+00 0.13376E+00 -0.98883E-01 - -0.84582E-01 0.23123E-01 0.42838E-01 - 0.71723E-01 0.84856E-01 -0.15286E+00 - 0.11976E-01 -0.15574E+00 0.11604E+00 - 0.29589E+00 0.61524E-01 -0.18532E+00 - -0.85050E-01 -0.39261E-01 0.22489E+00 - -0.27704E+00 0.69275E-01 -0.24077E+00 - 0.16952E+00 0.13608E+00 0.14960E+00 - -0.43580E-01 -0.14183E+00 0.90822E-01 - 0.27895E-01 0.14279E+00 -0.70314E-01 - -0.15083E+00 -0.12735E+00 0.75074E-01 - 0.13373E+00 -0.25049E+00 -0.24410E+00 - 0.34890E-01 0.18133E+00 0.91472E-01 - -0.56032E-01 0.11204E-01 0.21785E+00 - 0.12676E+00 -0.52662E-01 -0.13206E+00 - -0.20709E+00 -0.13104E-02 -0.31719E-01 + 0.13210E+01 -0.12900E+00 -0.23361E-01 + -0.13410E+01 -0.62047E+00 -0.11230E+01 + 0.12911E+01 0.49075E+00 0.14525E+01 + -0.83102E+00 -0.41009E+00 -0.11194E+01 + -0.97132E+00 -0.75725E+00 0.70973E+00 + 0.40551E+00 0.94065E+00 -0.90901E+00 + 0.30754E+00 0.94900E+00 0.56450E+00 + -0.89376E+00 -0.65444E+00 -0.78733E+00 + 0.12812E+01 -0.19202E+01 0.16761E+01 + 0.20898E+00 0.15402E+01 0.91586E-01 + -0.27400E+00 -0.44248E-01 -0.40131E+00 + -0.33834E-01 0.12336E+00 -0.18138E+01 + 0.85743E+00 0.42001E+00 -0.18018E+00 + -0.14380E+01 0.82411E+00 0.16535E+01 + -0.18271E+00 -0.24892E+01 0.20564E+00 + -0.56575E+00 0.12175E+01 -0.16170E+00 + 0.94252E+00 -0.46272E+00 0.10968E+00 + 0.52219E+00 0.72849E+00 -0.31137E+00 + -0.10027E+01 -0.10082E+01 -0.75592E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.22267E+00 -0.58454E-01 0.13615E+00 - 0.47057E-01 -0.85846E-01 0.17452E+00 - -0.40102E-01 -0.22308E-01 -0.46824E-01 - 0.96599E-01 0.11917E+00 -0.18869E+00 - 0.78920E-02 0.14779E+00 -0.19415E-01 - 0.89368E-01 0.13436E-01 -0.94730E-01 - 0.16169E+00 -0.10726E+00 0.82654E-01 - 0.17842E+00 0.43326E-01 -0.21500E-01 - -0.26031E+00 -0.10625E+00 0.18018E+00 + 0.37824E+00 -0.85366E+00 -0.17269E+00 + -0.11128E+01 0.31445E-03 -0.24080E+00 + -0.28808E+00 0.62480E+00 0.54698E+00 + -0.14839E+01 -0.92228E+00 -0.19795E+00 + -0.97117E+00 0.20048E+00 0.84486E-01 + 0.68409E+00 0.24920E+00 -0.26810E+00 + -0.10352E+00 0.12051E+00 0.83366E-01 + 0.21318E+00 -0.99225E+00 0.50319E+00 + 0.12571E+01 -0.57357E-01 0.94500E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.95512E-01 -0.16129E+00 -0.30884E-01 - -0.93228E-02 -0.10249E+00 0.13835E+00 - -0.80433E-01 0.89236E-02 0.62809E-01 + -0.16452E+00 0.35206E+00 -0.40248E-01 + 0.19887E+00 0.69056E+00 0.13349E+01 + -0.19338E+01 -0.95298E+00 0.70376E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.23721E-01 0.16543E+00 0.60096E-01 - 0.78167E-01 0.37474E-01 0.11670E+00 - 0.17567E+00 0.79823E-01 -0.12958E+00 - -0.79638E-02 0.16344E+00 0.95228E-02 - 0.12022E+00 0.92186E-01 0.20788E-01 + 0.36447E+00 0.97985E+00 0.37708E+00 + 0.72633E+00 0.43049E+00 -0.55701E+00 + -0.23475E+00 0.72948E+00 -0.19555E-02 + -0.11321E+01 -0.28421E+00 -0.74951E+00 + 0.10770E+01 0.56695E+00 0.63065E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - -0.10788E+00 0.26908E+01 0.26158E+01 - -0.18587E+01 -0.22154E+01 0.24657E+01 - 0.33974E+01 -0.13142E+01 0.12763E+01 - 0.17311E+01 0.33338E+01 -0.41938E+00 - -0.29791E+01 0.16298E+01 0.17196E+01 - 0.13821E+00 -0.26801E+01 0.26590E+01 - 0.33087E+01 0.16312E+01 0.95335E+00 - -0.13056E+01 0.35246E+01 -0.53375E+00 - -0.30187E+01 -0.13951E+00 0.23798E+01 - -0.29059E+01 -0.18484E+01 -0.15987E+01 - -0.34058E+01 0.20397E+00 0.17409E+01 - 0.16794E+01 -0.62808E+00 0.33885E+01 - -0.20076E+01 0.10047E+01 0.29859E+01 - 0.24372E+01 -0.44217E+00 0.28721E+01 - 0.19682E+00 -0.38208E+01 -0.15901E+00 - 0.20865E+01 -0.18334E+01 -0.25568E+01 - -0.10085E+01 -0.37762E+00 -0.36167E+01 - 0.13141E+01 -0.31963E+01 -0.15756E+01 - -0.41842E-02 0.16148E+01 -0.34631E+01 + -0.81657E+00 0.18185E+01 -0.29620E+01 + -0.25195E+01 0.10074E+01 0.28760E+01 + -0.15257E+01 0.31481E+01 0.15440E+01 + -0.35570E+01 0.14168E+01 0.11019E+00 + -0.30488E+01 -0.12995E+01 0.17862E+01 + -0.21731E+01 -0.28441E+01 0.62164E-01 + -0.75723E+00 -0.24251E+01 -0.32919E+01 + -0.32189E+01 -0.27318E+01 0.50656E+00 + -0.13076E+01 -0.31319E+01 0.11232E+01 + 0.20189E+01 -0.27383E+01 0.14300E+01 + 0.30907E+01 0.85976E+00 0.30187E+01 + -0.27318E+01 0.20524E+01 0.14973E+01 + 0.12044E+01 0.22866E+01 0.29400E+01 + -0.25523E+01 0.31123E+01 0.10200E+01 + -0.30499E+01 -0.25019E+01 0.12313E+00 + -0.34595E+01 0.14316E+01 0.44422E+00 + -0.24284E+01 -0.21967E+01 0.21950E+01 + -0.17999E+01 -0.33226E+01 -0.15975E+00 + 0.25114E+01 -0.28013E+01 0.90003E+00 0.38000E+01 -0.25738E-29 -0.46537E-14 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.20065E+00 0.12499E+01 -0.10554E+01 - 0.19313E+00 0.19352E+01 0.13302E+00 - -0.17837E+01 -0.15262E+01 -0.91832E+00 - -0.38974E+00 -0.17208E+01 0.47609E+00 - 0.84145E+00 0.13661E+01 -0.16248E+01 - -0.94638E+00 0.24091E+01 -0.63077E-01 - 0.53429E+00 -0.17427E+01 0.56773E+00 - 0.14462E+01 0.50345E-01 -0.20751E+01 - 0.13558E+01 -0.20683E+00 -0.94425E+00 + 0.15553E+01 0.17828E+00 0.33232E+00 + -0.94847E-01 -0.27689E+00 -0.21652E+01 + -0.19536E+01 -0.14187E+01 0.98348E-01 + 0.15820E+01 -0.32155E-01 0.89007E+00 + 0.13239E+01 0.14473E+01 0.77772E+00 + -0.32078E+00 -0.76507E+00 0.26659E+01 + -0.10121E+01 0.14176E+01 0.12813E-01 + -0.12597E+01 0.14410E+01 -0.18452E+01 + -0.15931E+01 -0.30787E+00 -0.12923E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.11001E+00 -0.12895E+01 -0.11166E+00 - 0.93643E+00 -0.52642E+00 -0.45073E+00 - -0.80415E+00 -0.81799E+00 0.28834E+00 + 0.72848E-01 0.15240E+01 -0.32772E+00 + -0.32114E+00 0.23952E+00 -0.91088E+00 + 0.30768E+00 0.41589E+00 -0.10108E+01 0.00000E+00 0.00000E+00 0.00000E+00 - -0.29726E+01 -0.68114E-02 -0.43123E+00 - 0.11870E+00 -0.90981E+00 0.95196E+00 - 0.11130E+01 0.65971E+00 -0.28918E+00 - -0.76593E+00 -0.10573E+01 -0.16820E+00 - -0.10141E+01 0.53568E+00 -0.12552E+00 + -0.14498E+01 0.10162E+01 0.24384E+01 + -0.11923E+01 0.10112E+00 -0.48371E+00 + 0.12146E+01 -0.35356E+00 0.48777E+00 + 0.71128E+00 0.58118E-01 0.91247E+00 + -0.79851E+00 0.71183E-01 -0.11389E+01 0.00000E+00 0.00000E+00 0.00000E+00