X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_1l2y%2F1L2Y_micro_005.rst;h=1385f94bdd23cb837f4cf4758ae8741ea5fa8a02;hb=59ccb87ee3cf984f400f362969613623be319541;hp=797aaec7df1ca0254169a17f24fa9c19c1ce1071;hpb=7f0d0e5fd989a56e8e969b0ead7aef311b290f51;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_005.rst b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_005.rst index 797aaec..1385f94 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_005.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_005.rst @@ -1,90 +1,90 @@ - 100000.000001333 27.8112003172648 -27.3813789371569 - 0.429821380107956 300.000000000000 + 100000.000001333 2275.37801962282 1514.34397529583 + 3789.72199491865 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.90039E-01 0.23817E+00 -0.16245E+00 - -0.87920E-01 -0.11076E+00 -0.16582E+00 - -0.11471E+00 -0.11646E-01 0.32146E-01 - 0.42647E-01 0.91726E-01 0.16228E+00 - -0.50654E-01 -0.12575E+00 0.33675E-02 - 0.62485E-01 0.88374E-01 -0.12609E+00 - -0.38707E-01 -0.29830E+00 0.77777E-01 - -0.97145E-01 0.36426E+00 0.14060E-01 - 0.24424E+00 -0.27969E+00 0.44227E-01 - -0.19734E+00 0.22113E+00 -0.26646E+00 - 0.22822E-02 -0.11540E+00 0.42621E+00 - 0.12185E+00 -0.12051E+00 -0.32756E+00 - -0.11886E+00 0.83354E-01 0.37488E-01 - -0.42667E-01 0.83411E-01 0.34060E-01 - 0.76816E-01 0.94380E-02 0.51889E-01 - 0.12271E+00 -0.16264E+00 0.22670E-01 - -0.32150E-01 0.13990E+00 -0.42842E-01 - -0.98124E-01 -0.37260E-01 0.69502E-01 - -0.22068E+00 -0.11416E+00 -0.46239E-01 + -0.15717E+01 0.68745E+00 -0.35552E+00 + 0.47238E+00 -0.46611E-01 -0.71557E+00 + 0.15957E+00 0.10967E+01 0.63470E+00 + 0.89748E+00 -0.80146E+00 0.66837E+00 + 0.99512E+00 -0.77755E+00 -0.15995E+01 + -0.20898E+01 0.17476E+01 0.11986E+01 + -0.59397E+00 -0.30447E+01 0.33626E+00 + 0.25483E+01 -0.76929E-01 -0.23808E+01 + -0.28764E+01 0.28776E+01 0.34039E+01 + 0.21360E+01 -0.14200E+00 -0.19892E+01 + -0.95276E+00 -0.11530E+01 0.35172E+00 + -0.24713E+00 -0.27903E+00 -0.26046E+00 + -0.11412E+01 -0.17871E+00 0.86394E+00 + 0.10106E+01 -0.37272E+00 -0.51240E+00 + 0.20826E+01 0.17782E+01 0.67717E-01 + -0.67521E+00 -0.98050E+00 -0.33351E+00 + -0.28678E+01 0.65270E+00 0.21552E-01 + 0.20747E+01 -0.10981E+01 -0.95570E+00 + 0.94945E+00 -0.19629E+01 -0.87490E+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 - -0.11815E+00 0.22610E-01 -0.11091E+00 - -0.25345E+00 -0.40733E-02 -0.11975E+00 - -0.19245E+00 -0.83226E-02 0.17678E+00 - -0.12244E+00 -0.57132E-02 0.19686E+00 - -0.15667E+00 -0.99743E-01 -0.12649E+00 - 0.46661E-01 0.78295E-01 -0.89268E-02 - -0.95281E-01 -0.10177E-01 0.52220E-01 - -0.63863E-01 0.25952E+00 -0.13497E-02 - 0.10715E+00 -0.28079E-01 -0.93676E-01 + 0.53494E+00 0.54232E+00 -0.18661E+00 + 0.29128E+00 -0.41580E+00 -0.20199E+01 + -0.16290E+00 0.34816E+00 0.24455E-01 + 0.90054E+00 -0.70415E+00 -0.19155E+00 + 0.14868E+00 -0.76529E+00 -0.37512E+00 + -0.59677E+00 0.24375E+00 0.11238E+01 + 0.17116E+00 -0.99603E+00 -0.54335E+00 + 0.17520E+01 0.19322E+01 -0.18094E+01 + -0.16854E+01 0.53147E+00 0.91909E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14513E+00 0.52829E-01 -0.21006E+00 - 0.33189E-01 0.16529E+00 0.40740E-01 - -0.18259E+00 -0.63128E-01 0.16066E-01 + 0.57945E+00 -0.17902E+01 -0.22777E+00 + 0.21202E+01 -0.17920E+00 -0.55032E+00 + 0.15515E+01 -0.58441E-01 0.84202E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.82950E-01 -0.16866E-01 -0.11410E+00 - -0.50200E-01 0.20628E+00 -0.42715E-01 - -0.82092E-01 -0.13535E+00 -0.15233E+00 - -0.11089E+00 0.46443E-01 -0.23655E-01 - 0.19290E+00 0.20490E+00 -0.17253E+00 + -0.10038E+01 -0.84543E+00 -0.56758E+00 + -0.99952E-01 0.85460E+00 -0.46955E+00 + 0.76371E+00 0.12113E+00 -0.37492E+00 + 0.24822E+00 0.59902E+00 0.12434E+01 + -0.14904E+01 0.20010E+01 0.19425E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - 0.76017E+00 -0.19071E+00 -0.39529E+01 - -0.15632E+01 -0.32320E+01 -0.95955E+00 - 0.11796E+01 -0.94041E+00 -0.34254E+01 - -0.23629E+01 -0.28612E+01 0.25202E+00 - -0.28120E+01 0.24128E+01 -0.20562E+00 - 0.16586E+01 0.17640E+01 -0.29976E+01 - -0.92671E-01 -0.34637E+01 -0.18881E+01 - -0.36440E+01 -0.30598E+00 0.15218E+01 - -0.12723E+01 0.29473E+01 -0.19761E+01 - 0.49747E+00 0.32653E+01 0.22138E+01 - 0.24863E+01 0.21096E+01 0.21074E+01 - -0.54834E-01 -0.20810E+01 0.34037E+01 - 0.23559E+01 0.27772E+01 0.14750E+01 - -0.14507E+01 -0.10672E+01 0.33892E+01 - -0.32890E+01 0.13463E+01 -0.18186E+01 - -0.14906E+01 0.11617E+01 -0.36268E+01 - 0.23795E+01 0.31393E+01 -0.82726E+00 - -0.13098E+01 0.18586E+01 -0.30400E+01 - 0.32053E+01 -0.28168E+00 -0.21007E+01 + 0.30532E+01 -0.17068E+01 0.24992E+01 + -0.18682E+01 -0.49610E+01 -0.30027E+01 + 0.60015E+01 0.83792E+00 0.35275E+01 + -0.53930E+00 -0.29906E+01 -0.31846E+01 + 0.42564E+01 -0.83779E+00 -0.30434E+00 + 0.24151E+01 -0.60451E+00 -0.38526E+01 + -0.21105E+01 -0.24863E+01 -0.13499E+01 + 0.51415E+01 -0.18230E+01 0.33017E+01 + 0.28799E+01 0.31027E+01 0.13020E+01 + 0.31504E+01 -0.24429E+01 -0.36114E+01 + 0.15249E+01 -0.23094E+01 -0.26736E+01 + 0.33690E+01 0.30343E+00 0.21320E+01 + -0.64965E+00 0.40883E+01 0.67482E-01 + 0.37985E+01 0.21188E+01 0.21115E+01 + 0.51096E+01 -0.82930E+00 -0.10830E+01 + 0.17996E+01 0.34743E+01 -0.13885E+01 + 0.33726E+01 0.14285E+01 0.15088E+01 + -0.20210E+01 -0.17313E+01 0.49007E+01 + -0.14503E+01 0.38567E+01 -0.11606E+01 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 - 0.12556E+01 -0.15806E+01 0.42244E+00 - 0.38027E+00 0.46941E+00 -0.19927E+01 - -0.14936E+01 -0.49044E+00 0.29885E+01 - 0.14940E+01 0.91308E+00 -0.77692E+00 - -0.76922E+00 -0.14166E+01 0.15806E+01 - -0.34569E+01 0.69942E+00 -0.19439E+00 - 0.72036E+00 0.18525E+01 -0.33165E-02 - 0.27238E+01 -0.23118E+00 -0.35690E+00 - -0.12173E-02 -0.11796E+01 0.16567E+01 + -0.94986E+00 0.18990E+00 -0.14934E+01 + -0.10096E+01 -0.15661E+01 0.41740E-01 + 0.12901E-01 -0.14099E+01 -0.33263E+01 + -0.16741E+01 0.15065E+01 0.21270E+01 + -0.93281E+00 0.17500E+00 0.22398E+01 + 0.66566E+00 0.22665E+01 0.25876E+01 + 0.28372E+00 0.77191E+00 -0.35166E+01 + 0.18459E+01 -0.28738E+01 -0.16846E+01 + -0.79296E+00 0.15278E+01 0.22362E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.81337E+00 0.91790E+00 -0.67458E+00 - 0.11692E+01 -0.60000E+00 -0.20385E+00 - 0.76828E+00 0.80337E+00 -0.85274E+00 + -0.12864E+01 -0.32599E+00 -0.44786E+00 + 0.98463E+00 -0.14997E+00 -0.18651E+01 + -0.11910E+01 -0.35246E+00 -0.99713E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.26710E+01 0.33745E+00 0.19150E+01 - -0.11983E+01 -0.22960E+00 0.73450E+00 - 0.90249E+00 -0.10763E+01 -0.83730E-01 - -0.46873E+00 0.10428E+01 0.85763E+00 - 0.77532E-01 0.61249E+00 -0.11088E+01 + 0.31869E+01 -0.31157E+01 -0.23051E+01 + -0.15396E+01 -0.63958E+00 -0.17604E+00 + -0.47299E+00 0.74634E+00 0.82961E+00 + 0.83999E+00 -0.15079E+01 -0.29367E+00 + -0.11610E-01 -0.88450E-01 0.12610E+01 0.00000E+00 0.00000E+00 0.00000E+00