X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fmicrocanonical%2FRESPA%2Fff_gab%2Foutputs%2F1L2Y_micro_000.rst;h=6cb8ac6bdd1588c13df0bdc690a43744bf5f235b;hb=6167581cc7c0c42fe1515b9ecf7e19cc8466b727;hp=85491447942abc00763b2f5589113932a85de51f;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_000.rst b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_000.rst index 8549144..6cb8ac6 100644 --- a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_000.rst +++ b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 10000.0000001719 27.3183029506630 -46.3045942223490 - -18.9862912716860 300.000000000000 + 10000.0000001719 28.0182283411768 -54.0094568902432 + -25.9912285490663 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.13871E+00 0.68484E-01 0.35853E+00 - -0.17004E+00 -0.79889E-01 -0.81270E-02 - 0.26278E+00 0.31986E-01 -0.14296E+00 - -0.19319E+00 0.14474E+00 0.18473E+00 - 0.89070E-02 -0.14378E+00 -0.11039E+00 - 0.41847E-01 0.45727E-01 0.12867E+00 - -0.29618E-02 0.62489E-01 -0.12692E+00 - -0.37272E-01 -0.29935E-02 -0.33392E-01 - 0.10647E+00 0.19382E+00 -0.19519E+00 - -0.45127E-01 -0.22661E+00 0.16255E+00 - 0.18184E-01 -0.12199E+00 -0.23981E-02 - 0.22142E+00 -0.14483E+00 -0.51509E-01 - -0.42765E+00 0.20298E+00 0.33804E-01 - 0.46262E-02 -0.40157E-01 0.20576E-01 - 0.18942E+00 0.42766E-01 0.19735E+00 - -0.93088E-01 0.12153E+00 -0.16007E+00 - 0.11232E+00 -0.22663E+00 -0.24917E-01 - 0.54453E-01 -0.14602E+00 -0.10632E+00 - -0.60765E-01 0.16202E+00 0.19266E+00 + 0.73553E-02 0.17754E+00 0.27954E+00 + -0.13267E+00 -0.23362E-01 -0.19086E+00 + 0.22196E+00 -0.85387E-01 0.20133E+00 + -0.10145E+00 -0.12900E+00 -0.14066E+00 + 0.11491E+00 0.12154E+00 -0.12751E+00 + -0.28681E-01 -0.41070E-01 0.18149E+00 + -0.25630E+00 0.19981E+00 -0.14324E+00 + 0.25471E+00 -0.12550E+00 0.72178E-01 + 0.15957E+00 0.17324E+00 0.23303E+00 + -0.36608E+00 -0.21354E+00 -0.28613E+00 + 0.27117E+00 -0.76520E-01 0.23197E+00 + -0.11618E+00 -0.57766E-01 -0.23911E+00 + -0.18666E+00 0.34599E+00 0.22845E+00 + 0.11139E+00 -0.26823E+00 -0.18294E+00 + -0.89689E-01 0.27166E+00 0.13232E+00 + 0.29014E+00 -0.29515E+00 -0.25952E+00 + -0.21676E+00 0.80245E-01 0.19351E+00 + 0.30174E+00 0.16703E+00 -0.34103E-01 + -0.11034E+00 -0.15923E+00 -0.16338E+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 - -0.48604E-01 0.57649E-01 0.28596E+00 - 0.23591E-01 0.12845E+00 -0.59336E-01 - 0.65763E-02 0.10479E-01 -0.87536E-01 - -0.19895E+00 -0.26555E-01 -0.58049E-02 - 0.44657E-01 -0.10045E+00 -0.16498E+00 - -0.53495E-01 0.93427E-01 -0.58371E-01 - 0.12435E+00 0.81856E-01 0.12369E-01 - -0.13328E-01 -0.69272E-01 -0.50500E-01 - 0.88153E-01 -0.64090E-01 0.11657E+00 + 0.28841E-01 0.89940E-01 0.18294E+00 + 0.14192E+00 0.81046E-01 -0.14277E+00 + 0.32677E-01 0.40995E-02 0.11800E+00 + -0.12614E+00 0.38768E-01 -0.42008E-01 + -0.45316E-01 0.20073E+00 -0.63844E-01 + -0.79592E-01 -0.42690E-01 0.13228E+00 + -0.12825E+00 0.98440E-01 0.26645E-02 + 0.14420E+00 -0.15655E+00 0.19261E+00 + 0.44069E-01 -0.46878E-01 0.19453E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.56196E-02 0.19249E+00 0.64738E-01 - -0.22446E+00 0.15777E+00 0.32626E-01 - 0.16485E+00 0.12380E+00 0.18694E-01 + 0.17905E-01 -0.28922E-01 -0.96718E-01 + -0.35010E-01 0.31682E-01 0.75653E-01 + 0.16197E+00 -0.17813E+00 0.23745E-01 0.00000E+00 0.00000E+00 0.00000E+00 - 0.51163E-01 0.45754E-01 -0.15029E+00 - 0.71446E-01 -0.77098E-01 -0.15677E-01 - 0.35010E-01 0.22879E-01 0.95852E-01 - -0.50197E-01 0.23480E+00 0.99387E-01 - 0.10460E+00 0.19918E+00 -0.45454E-01 + 0.11084E+00 -0.18133E+00 0.57965E-01 + -0.33660E-01 0.36062E-01 0.20351E+00 + 0.60584E-01 0.11427E+00 0.76076E-01 + -0.10761E+00 -0.14589E+00 0.23502E-01 + -0.32126E-01 0.38515E-01 0.14276E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - 0.42066E+00 0.37439E+01 0.56545E+00 - -0.14266E+01 -0.15730E+00 0.35365E+01 - 0.36347E+00 0.37761E+01 0.43736E+00 - -0.34635E+01 0.23466E+00 -0.14972E+01 - -0.12127E+01 -0.31620E+01 0.16476E+01 - 0.80837E+00 0.16546E+01 0.33469E+01 - -0.33112E+01 0.19044E+01 0.28976E+00 - -0.18683E+01 -0.25742E+01 -0.19990E+01 - -0.53932E+00 -0.20444E+01 0.32141E+01 - 0.30262E+01 0.64203E+00 0.21903E+01 - 0.34916E+01 -0.14430E+01 0.28829E+00 - -0.12533E+01 -0.35402E+01 -0.71394E+00 - -0.13246E+01 0.67907E+00 -0.34805E+01 - 0.10577E+01 -0.33827E+01 -0.13064E+01 - 0.36964E+01 0.86213E+00 -0.15694E+00 - 0.21605E+01 0.11725E+01 0.29566E+01 - -0.27718E-01 0.36328E+01 0.11528E+01 - 0.31805E+01 0.17310E+01 -0.11995E+01 - 0.73652E+00 0.19470E+01 0.31678E+01 + 0.14234E+01 0.11636E+01 -0.33576E+01 + -0.51542E+00 -0.34532E+01 -0.12919E+01 + -0.31148E+01 0.11597E+01 -0.18810E+01 + 0.15021E+01 0.32764E+01 -0.10035E+01 + 0.29984E+01 -0.16245E+01 -0.16183E+01 + -0.21917E+01 -0.25078E+01 -0.18174E+01 + -0.22693E+01 0.29226E+01 -0.97024E+00 + 0.29849E+01 0.16369E+01 -0.16502E+01 + 0.37042E+00 -0.27761E+01 -0.25622E+01 + 0.14785E+01 -0.30439E+01 0.17133E+01 + 0.37190E+01 0.71451E+00 0.19985E+00 + -0.19357E+00 0.22238E+01 -0.30366E+01 + -0.34089E+00 0.33464E+01 0.17340E+01 + 0.28248E+01 0.26050E+01 0.14289E+00 + 0.88146E+00 -0.65560E+00 0.36309E+01 + 0.15207E+01 -0.32287E+01 0.12789E+01 + -0.23352E+01 -0.29179E+01 0.12069E+00 + -0.14762E+01 -0.51835E+00 0.34998E+01 + -0.10545E+00 -0.38207E+01 -0.21426E+00 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 - 0.16872E+01 0.28447E-01 -0.31065E+00 - -0.26855E+00 0.11810E+01 -0.15278E+01 - -0.61720E+00 -0.11773E+01 0.20065E+01 - 0.16148E+01 0.28077E+00 -0.60846E+00 - 0.69240E+00 0.14719E+01 -0.15500E+01 - -0.17448E+01 -0.19675E+01 0.20233E+00 - 0.17449E+01 -0.96289E-01 0.83071E+00 - -0.16317E+00 0.94022E+00 -0.23245E+01 - -0.16170E+00 0.53676E+00 -0.15911E+01 + 0.74304E+00 -0.70144E+00 0.13802E+01 + 0.11797E+01 0.26752E+00 -0.14458E+01 + -0.15640E+01 -0.95668E+00 0.16869E+01 + -0.16297E+01 -0.68933E+00 0.12298E-01 + 0.96892E+00 0.20325E+01 -0.93434E-01 + 0.22651E+01 0.36981E+00 -0.12139E+01 + 0.37976E+00 -0.12991E+01 0.14149E+01 + -0.43638E+00 0.10765E+01 -0.22736E+01 + 0.82780E+00 0.83593E+00 0.12427E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.25110E+00 -0.52488E+00 0.11740E+01 - -0.42089E+00 -0.72272E+00 0.73778E+00 - 0.23856E+00 0.11216E+01 0.27043E+00 + 0.80016E-01 -0.13404E+01 -0.71335E-01 + -0.88234E+00 0.42574E+00 -0.65407E+00 + -0.88591E+00 -0.55152E+00 0.59507E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.13931E+01 0.20200E+01 -0.17234E+01 - 0.75112E+00 -0.91234E+00 -0.62340E+00 - 0.56743E+00 -0.11090E+00 0.11971E+01 - -0.48992E+00 -0.35168E+00 -0.11649E+01 - -0.15979E+00 -0.76168E+00 0.83862E+00 + -0.26708E+01 -0.32413E+00 0.13850E+01 + 0.27525E+00 0.88734E+00 0.10160E+01 + 0.73354E+00 -0.67010E+00 -0.88343E+00 + -0.13425E+01 -0.14347E+00 -0.35249E+00 + -0.97154E+00 -0.25849E+00 0.52675E+00 0.00000E+00 0.00000E+00 0.00000E+00