X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fmicrocanonical%2FRESPA%2Fff_gab%2Foutputs%2F1L2Y_micro_004.rst;h=25d4599756ecd45e3aaab609ffe71b41e25cd065;hb=6167581cc7c0c42fe1515b9ecf7e19cc8466b727;hp=65d8119568ea32596ab542955aef8f5bedbf6832;hpb=3d715fcd9a4c5ccea28a8e33a8e150be82aa0cec;p=unres.git diff --git a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_004.rst b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_004.rst index 65d8119..25d4599 100644 --- a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_004.rst +++ b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_004.rst @@ -1,90 +1,90 @@ - 10000.0000001719 25.0486982119073 -48.6901712135532 - -23.6414730016458 300.000000000000 + 10000.0000001719 25.6794119912067 -56.3269209623177 + -30.6475089711110 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.36103E+00 -0.33791E-01 -0.32829E+00 - 0.19060E+00 -0.48408E-01 0.15436E+00 - -0.52807E-01 -0.10912E+00 0.43161E-01 - 0.79236E-01 0.33850E+00 -0.58170E-01 - -0.28531E+00 -0.27345E+00 0.14334E-01 - 0.26487E+00 0.20254E+00 -0.79464E-01 - -0.20426E+00 -0.22866E+00 0.17516E+00 - -0.14789E+00 0.22060E+00 -0.18432E+00 - 0.82647E-01 -0.20482E+00 0.54783E-01 - 0.31841E+00 0.16378E-01 -0.28878E-01 - -0.26076E+00 0.19011E+00 0.10786E+00 - 0.23604E+00 -0.31860E-01 -0.40326E-01 - -0.62476E-01 -0.76224E-01 -0.23355E+00 - 0.65301E-01 -0.13059E+00 0.26948E+00 - -0.13861E+00 0.78000E-01 -0.27767E+00 - -0.13165E+00 0.72591E-01 0.20048E+00 - 0.21967E+00 0.10983E-01 0.12414E-01 - -0.46355E-01 0.12728E+00 -0.94702E-01 - -0.35623E+00 -0.44192E+00 0.21392E-01 + -0.87156E-02 0.12571E+00 0.65622E-01 + -0.26927E+00 -0.17047E+00 -0.20085E-01 + 0.21976E+00 0.19872E+00 0.97096E-01 + -0.44745E-01 -0.70190E-01 -0.28453E-01 + -0.88320E-01 0.17432E+00 -0.11005E+00 + 0.21454E+00 -0.38228E+00 -0.11172E+00 + -0.27547E+00 0.18646E+00 0.61500E-01 + 0.19733E+00 -0.28171E+00 -0.43928E-02 + -0.24553E+00 0.28534E+00 -0.24458E-01 + 0.15573E+00 -0.18772E+00 0.51162E-01 + -0.58658E-01 0.82918E-01 0.16062E+00 + 0.31218E+00 0.14217E+00 0.29083E-01 + -0.15044E+00 -0.11621E+00 0.29071E-01 + -0.41447E-01 0.16641E+00 -0.29362E+00 + 0.25235E-01 -0.23012E+00 0.12443E+00 + -0.71425E-01 0.14726E+00 0.15678E+00 + 0.13650E+00 0.97027E-01 -0.10314E+00 + -0.62228E-01 -0.63561E-01 -0.40907E-01 + -0.40279E-01 0.39208E-01 -0.16874E-01 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 - -0.14716E+00 -0.64672E-01 -0.15329E+00 - 0.91781E-03 -0.22582E-01 0.91592E-01 - -0.94336E-01 0.66437E-01 0.84475E-02 - -0.31989E-01 0.77713E-01 -0.56499E-01 - -0.16667E+00 -0.19548E+00 -0.58145E-01 - 0.18431E+00 0.67711E-01 -0.12743E-01 - -0.14048E+00 -0.33701E-01 0.90833E-01 - 0.20438E-01 0.40747E-01 -0.12184E+00 - 0.26008E+00 -0.18526E+00 0.57597E-01 + -0.11560E-01 -0.41941E-01 0.76010E-01 + -0.20210E+00 0.44575E-01 0.90029E-01 + 0.12472E+00 -0.36359E-01 0.63672E-01 + -0.16581E+00 -0.20105E-01 0.12719E-01 + 0.15914E-01 -0.56922E-01 -0.59504E-01 + 0.94531E-01 -0.14371E+00 -0.53052E-02 + -0.35372E-01 0.17162E+00 0.15543E+00 + 0.12259E-01 0.35231E-01 0.57094E-01 + -0.20001E-01 0.28834E+00 0.14277E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.58676E-01 -0.71776E-01 -0.17144E+00 - 0.10075E-01 -0.30574E-01 -0.75462E-01 - 0.37141E-01 -0.59981E-01 0.63674E-02 + 0.63428E-01 0.11602E+00 -0.11901E+00 + -0.13438E+00 -0.27147E-02 -0.67987E-01 + -0.11697E+00 0.69896E-01 -0.72478E-01 0.00000E+00 0.00000E+00 0.00000E+00 - 0.39421E-01 0.44474E-01 0.19802E+00 - 0.13892E+00 -0.98303E-01 -0.10597E+00 - -0.91417E-01 -0.16541E+00 -0.66409E-01 - 0.64112E-01 -0.16649E+00 0.69953E-01 - 0.14114E+00 0.20268E+00 0.15263E+00 + 0.90453E-01 0.97438E-01 0.19897E-01 + 0.53453E-01 -0.82672E-01 -0.37200E-01 + -0.24109E+00 -0.95005E-01 0.36672E-01 + -0.20793E-01 -0.11365E+00 0.54882E-01 + -0.32392E-01 -0.12635E+00 0.92841E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - -0.83883E-01 0.19026E+01 0.32951E+01 - -0.18664E+01 -0.30328E+01 0.14244E+01 - 0.30774E+01 -0.22723E+01 -0.43119E+00 - 0.17062E+01 0.20040E+01 0.27320E+01 - -0.26903E+01 -0.93448E+00 0.25407E+01 - -0.43408E+00 -0.35234E+01 -0.12491E+01 - 0.36286E+01 -0.92145E+00 0.72085E+00 - -0.84975E+00 -0.17906E+01 0.32833E+01 - 0.36873E+00 -0.34062E+01 -0.16513E+01 - -0.15859E+01 -0.16117E+00 -0.34528E+01 - -0.35824E+01 0.39946E+00 -0.12293E+01 - -0.15048E+01 -0.17022E+01 0.30601E+01 - -0.23049E+00 0.34667E+01 0.15057E+01 - -0.32499E+01 0.16960E+01 0.11979E+01 - -0.46341E+00 0.15710E+01 -0.34157E+01 - -0.47079E+00 -0.15571E+01 -0.34569E+01 - 0.30522E+01 -0.12074E+01 -0.18537E+01 - 0.12750E+01 0.20536E+01 -0.29428E+01 - 0.17746E+01 -0.15686E+01 -0.30022E+01 + 0.59578E+00 -0.33728E+01 0.15573E+01 + 0.26603E+01 -0.88078E+00 -0.25623E+01 + 0.24231E+01 0.25600E+01 0.13734E+01 + -0.11935E+01 -0.66453E+00 0.34804E+01 + 0.59369E+00 -0.36940E+01 -0.49209E+00 + 0.33195E+01 0.98633E+00 -0.15436E+01 + 0.12869E+01 0.13652E+01 0.33515E+01 + -0.10417E+01 -0.31087E+01 0.19185E+01 + 0.27373E+01 -0.20670E+01 -0.14368E+01 + -0.69021E+00 -0.14127E+01 -0.34236E+01 + -0.34774E+01 -0.10066E+01 -0.12919E+01 + -0.14611E+00 -0.31133E+01 0.21586E+01 + -0.12637E+01 0.21558E+01 0.28680E+01 + -0.26450E+01 0.55758E+00 0.26464E+01 + -0.25187E+01 0.14062E+01 -0.24761E+01 + -0.14245E+01 -0.18607E+01 -0.29956E+01 + 0.24046E+01 -0.35769E+00 -0.29602E+01 + -0.19370E+00 0.24601E+01 -0.28757E+01 + 0.12822E+00 -0.13912E+01 -0.35090E+01 0.37054E+01 0.10728E+00 -0.83576E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.16568E+01 0.13980E+00 -0.63895E-01 - 0.23483E+00 0.17585E+01 -0.79544E+00 - -0.12260E+01 -0.21226E+01 -0.20933E+00 - 0.69893E+00 -0.34872E+00 -0.15777E+01 - -0.13412E+01 0.17367E+01 0.62103E+00 - 0.11360E+00 0.11205E+01 0.22762E+01 - -0.59470E+00 -0.12323E+01 -0.13662E+01 - 0.12400E+01 0.16483E+01 -0.15682E+01 - -0.12198E+01 0.59700E+00 0.11265E+01 + 0.12591E+01 0.10359E+01 -0.49923E+00 + -0.39600E+00 -0.18694E+01 0.12127E-01 + -0.29727E+00 0.19639E+01 -0.15577E+01 + 0.54163E+00 0.15317E+01 -0.68955E+00 + -0.16545E+01 0.14440E+01 -0.33036E+00 + -0.10012E+01 -0.24263E+01 -0.26556E+00 + -0.53122E+00 -0.42686E+00 -0.18422E+01 + 0.24003E+01 -0.17761E+00 -0.74863E+00 + -0.17073E+01 -0.12265E+00 -0.27910E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.18694E+00 -0.99558E+00 -0.93231E+00 - 0.88144E-01 -0.68530E+00 0.86582E+00 - 0.11032E+01 -0.88797E-01 -0.34129E+00 + 0.80160E-01 0.96174E+00 -0.10239E+01 + 0.99721E+00 -0.55986E+00 0.29369E+00 + 0.90702E+00 0.68239E+00 -0.35208E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.24279E+01 0.17681E+01 0.90665E-01 - -0.42482E+00 0.12536E+01 -0.41962E+00 - -0.66954E+00 -0.11773E+01 0.17654E+00 - 0.95208E+00 0.49862E+00 0.85982E+00 - -0.10930E+01 0.41828E+00 -0.19063E+00 + 0.69147E+00 0.29302E+01 -0.44304E+00 + -0.10263E+01 0.67524E+00 0.46504E+00 + -0.66312E+00 -0.11063E+01 -0.47909E+00 + 0.57491E+00 0.85909E+00 0.91812E+00 + -0.69119E+00 0.81559E+00 -0.41923E+00 0.00000E+00 0.00000E+00 0.00000E+00