X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro_001.rst;h=58c2d42a5a22d32034d4a5525bc0123fb5bafeac;hb=a4213421a259e376f5d63076c1fa1f4426982d70;hp=b1fe065e2cfe16a29dac8303cdc8c0510b45cf28;hpb=5a8c1962b1eafdefe5001ce9207372e68d31960a;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst index b1fe065..58c2d42 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 100000.000001333 27.3635642521498 -26.2215314648052 - 1.14203278734461 300.000000000000 + 10000.0000001719 450.224126700538 253.919854069364 + 704.143980769902 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 + 0.15799E+00 -0.39164E+00 0.13864E+00 + -0.48938E-01 0.17566E+00 -0.29498E+00 + -0.65108E+00 0.25093E+00 0.22690E-03 + -0.16892E+00 -0.38939E+00 0.16333E+00 + 0.64012E+00 0.42704E+00 -0.32930E+00 + -0.71142E+00 0.15353E+00 -0.43174E-01 + 0.58709E+00 0.81754E-01 -0.28407E+00 + 0.99681E+00 -0.20409E+00 0.28923E+00 + -0.18656E+01 0.14310E+00 0.43856E+00 + 0.17363E+01 -0.11466E+00 -0.85851E+00 + -0.97767E+00 -0.98732E-01 0.92158E+00 + 0.66535E+00 -0.89463E+00 0.83829E-01 + -0.79615E+00 0.10299E+01 -0.43629E+00 + 0.13766E+01 -0.97388E+00 -0.52390E-01 + -0.10343E+01 0.69861E+00 0.22838E+00 + 0.28724E+00 -0.10365E+01 0.16377E+00 + -0.35649E+00 0.85622E+00 -0.34690E+00 + -0.43914E+00 -0.44302E+00 0.19574E+00 + 0.44709E+00 0.16211E+01 0.20279E+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 + 0.74575E+00 -0.64283E+00 -0.21933E-01 + -0.14344E+00 0.36801E+00 -0.27577E+00 + 0.10908E+00 0.34045E-01 0.13135E+00 + 0.32646E+00 0.20793E+00 0.44029E+00 + 0.44820E+00 -0.19578E+00 -0.30669E+00 + -0.23253E+00 -0.13457E+00 0.37189E+00 + 0.27282E+00 -0.23287E+00 0.34671E+00 + -0.11647E+00 -0.60732E-01 0.19029E+00 + -0.39304E+00 -0.30394E+00 0.24271E+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 + 0.16385E+00 -0.21570E+00 -0.54250E+00 + -0.34238E+00 0.10819E+01 0.12230E+00 + 0.65736E+00 -0.13183E+00 -0.46181E+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 + -0.93141E-01 -0.28630E+00 0.28279E-01 + -0.66044E+00 0.94343E+00 -0.34908E+00 + -0.12014E+00 0.33281E+00 -0.10588E+00 + 0.41885E+00 0.50662E+00 0.97933E+00 + -0.54317E+00 -0.22075E+00 0.45224E-01 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 - 0.38000E+01 -0.25738E-29 -0.46537E-14 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.16596E+01 -0.10756E+01 0.32020E+01 + 0.22268E+01 0.21847E+01 0.21725E+01 + 0.22410E+01 0.25450E+00 -0.31496E+01 + -0.15269E+01 -0.17876E+01 -0.30620E+01 + -0.94523E+00 -0.34916E+01 0.94896E+00 + 0.14836E+01 -0.34555E+01 -0.10729E+01 + -0.17440E+01 -0.32518E+01 0.93602E+00 + -0.38492E+00 -0.32261E+01 0.17953E+01 + -0.29700E+01 -0.15055E+01 0.18193E+01 + 0.40299E+00 -0.28501E+01 0.27742E+01 + -0.22703E+00 0.22448E+01 0.29423E+01 + 0.12433E+01 -0.21867E+01 0.26945E+01 + -0.39211E+01 0.51755E+00 0.77696E+00 + -0.23999E+01 -0.15469E+01 -0.22403E+01 + -0.92547E+00 -0.26972E+01 0.20973E+01 + 0.33265E+01 -0.12562E+01 -0.36763E+00 + -0.12551E+01 -0.31754E+01 -0.15782E+01 + 0.34287E+01 -0.14867E+01 -0.53654E+00 + 0.12743E+01 0.15097E+01 0.29864E+01 + -0.33070E+01 0.86916E+00 -0.17872E+01 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 + -0.22508E+00 0.12665E+01 -0.14018E+01 + -0.73037E+00 -0.49435E+00 0.17655E+01 + -0.80474E+00 0.22188E+01 0.10017E+01 + 0.14760E+01 -0.11827E+01 -0.46621E-01 + 0.15963E+00 0.45216E+00 -0.22613E+01 + -0.18330E+01 -0.16509E+01 0.62348E+00 + 0.13131E+01 0.52582E+00 0.80150E+00 + -0.15000E+00 -0.20433E+01 -0.12791E+01 + 0.73514E+00 -0.12830E+01 0.61030E+00 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 + -0.23105E+00 0.51661E+00 0.10099E+01 + 0.10598E+01 0.67916E-01 -0.39758E-01 + -0.13096E+01 0.74462E-01 0.54258E+00 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 + -0.19533E+01 0.24345E+01 0.33925E+00 + 0.28413E+00 0.95671E+00 0.97283E+00 + -0.27245E+00 0.34141E+00 -0.12741E+01 + 0.97696E+00 -0.96517E-01 -0.10196E+01 + 0.10555E+01 -0.18042E+00 0.38556E+00 0.00000E+00 0.00000E+00 0.00000E+00