X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_1l2y%2F1L2Y_micro_006.rst;h=348cff098cd51ff137960acae4130a26d1e033c1;hb=d5f5162b182a8b2f7a40d50b6877beb2a52297bc;hp=90a28f388007d009482aef46cb38afc8c9fc3c59;hpb=0159dffb0c6ab8021f45dc01794d77b091499a4d;p=unres.git diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_006.rst b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_006.rst index 90a28f3..348cff0 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_006.rst +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_006.rst @@ -1,90 +1,90 @@ - 12379.7203550921 1995.23046082406 1209.33022499976 - 3204.56068582382 300.000000000000 + 9999.96500017186 62.3911977035823 39.3650609299732 + 101.756258633556 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.55878E+00 0.42768E+00 0.20591E+01 - 0.62548E+00 -0.83456E+00 -0.13914E+01 - 0.18998E+01 0.70639E+00 -0.21677E+00 - -0.75076E+00 0.23407E+00 -0.10384E+01 - -0.20388E+01 0.12587E+01 -0.57701E-02 - 0.69087E+00 0.17349E+00 0.16189E+01 - 0.19219E+01 -0.14027E+01 0.26995E+01 - -0.14435E+01 -0.10294E+01 -0.39045E+01 - -0.16090E-01 0.21302E+01 0.10991E+01 - -0.86188E+00 -0.23016E+01 -0.14199E+01 - 0.15200E+01 -0.85939E-01 -0.15356E+01 - -0.13870E+01 0.21069E+01 0.36575E+01 - 0.20884E+00 -0.26169E+01 -0.69675E+00 - -0.25493E+00 0.21579E+01 -0.93565E-01 - 0.15380E+01 0.11802E+01 0.14822E+00 - -0.21579E+00 -0.28190E+01 -0.18203E+01 - -0.39676E+00 0.61964E+00 0.12498E+01 - -0.52390E+00 0.28282E+00 0.10801E+01 - 0.11635E+00 -0.10604E+00 -0.13249E+01 + 0.28969E+00 -0.34434E+00 0.30649E+00 + -0.28541E+00 0.11075E+00 -0.18941E+00 + 0.27408E-01 0.51143E-01 -0.58526E-01 + -0.21249E+00 -0.82623E-01 -0.11669E+00 + 0.62669E-01 -0.95216E-01 0.24778E+00 + -0.19550E+00 0.15381E+00 0.34065E-01 + 0.36811E+00 -0.89276E-01 -0.27866E+00 + 0.26850E-01 0.31624E+00 0.94393E-01 + -0.34481E+00 -0.36828E+00 0.43535E+00 + 0.11260E+00 -0.37614E-01 -0.38330E+00 + 0.21185E+00 0.22944E-01 -0.32842E+00 + 0.82735E-01 0.13624E+00 0.32511E+00 + -0.44979E+00 0.23673E+00 0.12274E+00 + 0.18034E+00 -0.46288E+00 -0.15672E+00 + 0.10232E+00 0.46948E+00 0.17312E+00 + -0.12823E+00 -0.16718E+00 -0.26966E+00 + 0.49888E-01 -0.56948E-01 0.31664E+00 + -0.14789E+00 0.58776E-01 0.35957E+00 + 0.32535E+00 0.92448E-02 -0.36586E+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 - 0.48661E+00 0.75133E+00 0.11666E+01 - -0.27687E+00 0.21504E+00 -0.13309E+01 - 0.12017E+00 0.10482E+00 0.61736E-01 - -0.14190E+01 0.88588E+00 0.60698E+00 - -0.40225E+00 -0.70636E-01 0.15343E+01 - 0.45709E+00 -0.83602E+00 0.13578E+01 - 0.66601E+00 -0.61222E+00 -0.13398E+01 - -0.89405E+00 -0.95183E-01 -0.26856E+01 - -0.59490E+00 -0.41989E+00 0.62107E+00 + -0.72947E-01 -0.32347E-01 0.12074E+00 + -0.37291E+00 0.60593E-01 -0.56669E-01 + 0.14172E+00 0.54075E-01 -0.13996E-01 + -0.27235E-02 0.57506E-01 -0.50275E-01 + 0.90815E-01 0.18161E+00 0.75883E-01 + 0.32638E+00 0.12988E+00 -0.19117E-01 + 0.15447E+00 0.23173E-01 -0.10231E+00 + -0.75955E-01 -0.12155E+00 0.31588E-01 + -0.15816E+00 -0.11452E+00 -0.57432E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.24927E+00 0.72254E+00 0.22200E+01 - 0.93415E+00 0.10572E-01 0.53159E-01 - 0.85005E+00 0.23362E+01 -0.20489E+00 + -0.56138E-01 0.48666E-01 0.27596E+00 + -0.24456E+00 0.23911E+00 0.30561E+00 + 0.17597E+00 -0.25810E+00 0.30138E-01 0.00000E+00 0.00000E+00 0.00000E+00 - -0.60832E+00 -0.12042E+01 -0.13645E+00 - 0.22406E+00 0.18392E+00 0.20393E+01 - -0.83076E+00 0.64148E+00 0.26283E+00 - -0.13713E-01 0.39162E+00 0.27612E+00 - -0.40046E+00 0.28981E+00 0.14367E+00 + -0.59685E-01 -0.12064E+00 -0.47112E-01 + 0.96337E-01 -0.77857E-01 0.13277E+00 + 0.36791E-01 0.13242E+00 -0.35269E-01 + 0.71029E-01 -0.67667E-01 -0.21786E+00 + -0.78028E-01 -0.17213E+00 -0.10524E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.11535E+01 0.42489E+01 0.43092E-01 - 0.13159E+01 -0.25054E+01 -0.42741E+01 - 0.43405E+01 0.13758E+01 -0.23821E+00 - 0.39173E+01 -0.37434E+01 0.12472E+01 - -0.83074E+00 0.95611E+00 -0.44513E+01 - 0.29616E+01 -0.17044E+01 -0.44370E+00 - 0.35055E+01 -0.14188E+01 -0.22545E+01 - 0.18754E+01 -0.37800E+01 0.18850E+01 - 0.31771E+01 0.18661E+01 0.24626E+01 - -0.28556E+01 0.20989E+01 0.41215E-01 - -0.18819E+01 -0.28613E+01 0.45058E+01 - -0.15295E+01 -0.19215E+01 -0.28604E+01 - -0.17031E+01 -0.46705E+01 0.24985E+01 - -0.58751E+01 0.84515E+00 0.14927E+01 - -0.11365E+01 -0.40327E+01 -0.35841E+01 - -0.24421E+01 -0.31501E+01 0.17217E+01 - 0.37206E+01 0.13853E+00 0.34698E+01 - -0.45184E+01 -0.20480E+01 -0.93122E+00 - -0.27990E+01 -0.10122E+01 0.43419E+01 - 0.38000E+01 -0.25738E-29 -0.46537E-14 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.76463E+00 0.23263E+01 0.29584E+01 + 0.47020E+00 0.41339E+01 0.89757E-01 + -0.35511E+01 -0.14135E+00 -0.88834E+00 + 0.48804E+00 0.33389E+01 -0.14341E+01 + 0.17153E+01 -0.17993E+01 -0.27640E+01 + -0.93997E+00 -0.35520E+01 -0.18483E+00 + -0.30243E+01 0.81704E+00 -0.17519E+01 + 0.65126E+00 0.29828E-01 -0.36638E+01 + -0.27626E+01 0.26987E+01 0.85230E+00 + -0.26748E+01 -0.20697E+01 0.15293E+01 + -0.19486E+01 -0.34544E+01 0.19469E+00 + -0.23123E+00 -0.96513E+00 -0.35187E+01 + -0.38002E+01 -0.13864E+01 -0.95671E-01 + -0.26882E+00 -0.79797E+00 -0.37640E+01 + -0.28708E+01 0.91528E+00 -0.19263E+01 + -0.27503E+01 -0.18267E+01 -0.22194E+01 + 0.15533E+01 -0.12559E+01 -0.30602E+01 + -0.30136E+01 -0.94643E+00 -0.17616E+01 + 0.16822E+01 -0.13780E+01 -0.33814E+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 - 0.39981E+00 -0.20914E+01 0.16952E+00 - 0.24817E+01 0.12868E+01 -0.32327E+00 - 0.10756E+01 0.44241E+01 0.11658E+00 - -0.70300E-01 0.23302E+01 -0.85493E+00 - -0.27225E+01 -0.15972E+01 -0.81041E+00 - -0.42835E+01 0.20820E+01 -0.50691E+00 - -0.63371E+00 -0.16866E+01 0.19307E+01 - 0.83255E-01 0.13823E+01 0.36783E+00 - -0.15155E+01 -0.65000E+00 -0.72669E+00 + 0.17595E+01 -0.11765E+01 -0.39526E+00 + 0.14227E+01 -0.15506E+01 0.39579E+00 + 0.26511E+01 0.79554E+00 0.21275E+01 + -0.88112E+00 -0.74048E+00 0.14928E+01 + 0.18694E+01 0.87786E+00 0.14152E+01 + 0.17342E+01 -0.21783E+00 -0.34263E+01 + -0.15706E+01 -0.93667E+00 0.67600E+00 + -0.28233E+01 -0.54499E+00 0.14681E+01 + 0.17439E+01 -0.93415E+00 -0.78760E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.77557E+00 -0.14672E+01 -0.72589E-01 - 0.10197E+01 -0.10430E+01 -0.46197E+00 - 0.91112E-01 -0.23554E-01 -0.10868E+01 + -0.11759E+01 0.58419E+00 0.49245E+00 + 0.62640E+00 -0.75948E+00 -0.99422E+00 + -0.90830E+00 0.81627E+00 0.54030E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.38854E+01 -0.12887E+00 -0.38311E+01 - -0.76657E+00 0.80227E+00 -0.10666E+01 - -0.90061E+00 0.82070E+00 -0.90612E-01 - 0.40781E+00 -0.12447E+01 0.34483E+00 - -0.88429E+00 -0.96050E+00 0.47894E+00 + -0.27001E+01 0.12223E+01 0.16928E+01 + -0.81609E+00 0.10739E+01 0.24649E+00 + 0.16482E+00 -0.12383E+01 0.80806E+00 + 0.17589E+00 0.13253E+01 -0.49291E+00 + 0.10016E+01 -0.81042E+00 0.78389E-01 0.00000E+00 0.00000E+00 0.00000E+00