X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro_006.rst;h=bfac2ecdefcd5b6b06d19da0d105fb0546f0d01e;hb=59ccb87ee3cf984f400f362969613623be319541;hp=c96e9454bbfac7a225a62239f7215cb9b649e1c8;hpb=7f0d0e5fd989a56e8e969b0ead7aef311b290f51;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst index c96e945..bfac2ec 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst @@ -1,90 +1,90 @@ - 100000.000001333 31.9833402556131 -32.1338607366734 - -0.150520481060312 300.000000000000 + 100000.000001333 999.508382165785 595.078583272110 + 1594.58696543790 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.13555E+00 -0.22959E+00 0.26971E+00 - 0.93755E-01 0.46947E-02 -0.21574E+00 - -0.17094E+00 -0.29519E-01 -0.66957E-01 - -0.54903E-01 0.46240E-01 0.12538E+00 - -0.51615E-01 -0.24846E+00 -0.74295E-02 - 0.25184E+00 0.13886E+00 0.13924E+00 - 0.18279E-01 -0.52056E-01 0.69124E-01 - -0.91661E-01 0.85404E-01 -0.21603E+00 - 0.11364E+00 0.42174E-01 0.87679E-01 - 0.45167E-01 -0.27036E+00 -0.23007E-01 - -0.46855E-01 0.18686E+00 0.19121E+00 - -0.28940E+00 -0.24745E+00 -0.16451E+00 - 0.31997E+00 0.34590E+00 0.18498E-01 - -0.13784E+00 0.86209E-01 0.12681E-02 - -0.31481E-01 -0.22973E+00 -0.73668E-01 - -0.67184E-02 -0.16587E-02 0.18740E+00 - 0.19391E-01 0.24236E+00 -0.10160E+00 - 0.20493E+00 -0.25498E+00 -0.93504E-01 - -0.24080E+00 0.58018E-01 0.26560E+00 + 0.54986E-01 -0.41188E+00 0.28895E+00 + -0.24280E+01 -0.82104E+00 -0.16800E+01 + 0.64048E+00 0.14675E+01 0.15759E+01 + 0.86161E+00 -0.15596E+01 -0.95706E+00 + -0.48331E+00 0.16906E+01 0.15745E+00 + 0.97983E+00 -0.16389E+01 0.95767E+00 + -0.77244E+00 0.44814E+00 0.22762E+00 + 0.18033E-01 0.23910E+00 -0.19295E+01 + -0.31765E+00 -0.79973E-01 0.33386E+00 + 0.10114E+01 -0.30359E+00 0.10810E+01 + 0.49910E+00 0.16910E+00 -0.78284E+00 + -0.40036E+00 -0.53030E+00 0.81840E+00 + -0.71712E+00 0.73922E+00 -0.12402E+01 + -0.57430E+00 -0.57833E+00 0.17671E+01 + 0.80899E+00 0.42996E+00 -0.10714E+01 + -0.44773E+00 -0.31607E+00 -0.62303E+00 + 0.80861E-01 -0.49836E-01 0.17226E+01 + 0.44275E+00 -0.50924E+00 -0.52228E+00 + -0.19429E+01 0.67675E+00 -0.11001E+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 - 0.41159E-01 -0.31400E+00 0.80674E-01 - -0.98361E-01 0.16220E-01 -0.10440E+00 - -0.12920E+00 -0.23012E-01 0.20631E+00 - 0.19080E+00 0.44793E-01 0.20323E+00 - 0.12794E+00 0.56712E-01 0.15148E-01 - 0.14582E+00 0.13261E+00 0.69048E-01 - 0.41385E-01 0.73127E-02 0.17795E-01 - -0.47176E-01 0.78606E-01 -0.82537E-01 - 0.26156E-01 -0.12657E+00 0.15923E+00 + -0.54347E+00 -0.83296E+00 -0.29361E+00 + -0.42326E+00 -0.95906E+00 -0.11321E+01 + 0.84909E+00 0.93928E+00 0.12679E+01 + 0.22475E+00 -0.13966E+01 -0.62306E+00 + -0.25919E+00 -0.11655E-01 0.49297E+00 + 0.44859E+00 -0.10863E+01 -0.44151E+00 + -0.42779E+00 0.86879E-01 -0.11236E+01 + 0.32040E+00 0.80474E+00 -0.46947E+00 + 0.57287E+00 -0.22278E+00 0.79364E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.77104E-01 -0.43553E-01 -0.26075E+00 - 0.47672E+00 0.26330E+00 -0.77065E-01 - -0.11305E+00 -0.95629E-01 0.66151E-01 + -0.42285E+00 0.45873E+00 0.88078E+00 + 0.28817E+00 0.76942E+00 -0.92566E-01 + -0.10677E+01 -0.11779E+01 -0.19490E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.53941E-01 0.43690E-01 0.83214E-01 - -0.67086E-01 0.40888E-01 0.26516E-01 - -0.53635E-01 -0.96895E-01 -0.73149E-01 - -0.18027E+00 0.10448E+00 -0.16978E-01 - 0.73795E-01 -0.30422E-01 -0.25019E+00 + -0.27828E-01 0.37199E-01 0.16127E+00 + -0.33165E+00 0.11270E+01 0.38043E+00 + 0.19106E+00 0.35013E+00 -0.84867E+00 + -0.99257E-01 0.68374E+00 -0.52165E+00 + 0.12416E+01 0.40978E+00 0.46503E-02 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - 0.76113E-01 0.18383E+01 -0.33137E+01 - -0.31765E+01 0.18529E+01 0.87273E+00 - 0.93888E+00 0.31759E+01 -0.17961E+01 - 0.13560E-01 -0.16555E+01 -0.33988E+01 - -0.33571E+01 -0.15678E+01 0.84622E+00 - -0.16216E+01 0.33929E+01 -0.71722E+00 - -0.30457E+01 -0.16802E+01 -0.13955E+01 - -0.65558E+00 -0.10771E+01 0.36453E+01 - -0.17388E+01 0.32696E+01 0.76077E+00 - 0.60591E+00 0.29320E+01 -0.23519E+01 - 0.26393E+01 0.24767E+01 -0.11241E+01 - -0.77758E-01 0.16380E+01 0.34031E+01 - 0.12508E+01 -0.31340E+01 0.16745E+01 - -0.27385E+01 -0.18637E+01 0.18686E+01 - 0.22920E+01 -0.18533E+01 0.23556E+01 - 0.23086E+01 0.64197E+00 0.29523E+01 - 0.35872E+01 0.49421E+00 -0.10338E+01 - 0.16983E+01 -0.21575E+01 0.26434E+01 - 0.22530E+01 -0.18788E+01 -0.24112E+01 + 0.27642E+01 0.25603E+01 0.12629E+01 + -0.88544E+00 0.16156E+01 -0.34052E+01 + 0.19823E+00 -0.18130E+01 -0.32493E+01 + -0.79392E+00 -0.39554E+01 0.94450E-01 + -0.23314E+00 -0.29785E+01 0.28609E+01 + -0.17890E+01 -0.29073E+01 0.16326E+01 + 0.32756E+01 -0.90424E+00 0.16430E+01 + -0.32993E+01 -0.45631E+00 0.21157E+01 + -0.30766E+01 0.22190E+01 0.12514E+01 + -0.86098E+00 -0.31977E+01 0.23308E+01 + -0.26041E+01 -0.30090E+01 -0.52726E+00 + -0.17870E+01 0.79981E+00 0.28909E+01 + 0.28264E+01 0.26823E+01 0.27605E+00 + -0.10126E+01 0.34672E+01 0.15997E+01 + -0.24939E+01 0.18128E+00 0.25914E+01 + -0.27574E+01 -0.27941E+01 -0.13777E-01 + -0.96645E+00 0.84922E+00 0.37181E+01 + -0.26501E+01 0.61216E+00 0.23850E+01 + -0.11564E+01 -0.30939E+01 -0.13583E+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 - 0.15399E+01 -0.69528E+00 0.16107E+00 - -0.16366E-01 0.52611E-01 -0.18677E+01 - -0.89174E+00 -0.15425E-01 0.23660E+01 - -0.14891E-01 0.15932E+01 0.84815E+00 - 0.15287E+01 0.11074E+01 -0.12158E+01 - -0.63247E+00 -0.20074E+01 -0.14374E+01 - 0.11563E+01 0.14331E+01 0.53891E+00 - 0.68508E+00 -0.10011E+01 -0.22503E+01 - 0.14942E+01 0.45275E+00 0.71811E+00 + -0.43713E+00 0.78240E+00 -0.12880E+01 + 0.88404E+00 -0.13284E+01 -0.12177E+00 + 0.17111E+01 0.11932E+01 0.97372E+00 + -0.89446E+00 0.12943E+01 -0.10924E+01 + 0.62806E+00 -0.35816E+00 -0.17451E+01 + 0.26804E+01 0.65371E+00 -0.44849E+00 + -0.27341E+00 -0.10696E+01 -0.13309E+01 + -0.56720E-01 -0.13313E+01 0.27420E+01 + 0.42206E-01 0.12162E+01 0.12760E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.64313E+00 0.10509E+01 -0.59905E+00 - -0.11456E+01 -0.10627E-02 -0.35611E-01 - 0.64923E+00 0.28430E-01 0.90492E+00 + -0.16397E-02 -0.11680E+01 0.68035E-01 + -0.82555E+00 0.62337E+00 -0.10518E+01 + 0.64966E+00 0.86837E+00 0.24848E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.15804E+01 -0.11569E+01 -0.23356E+01 - -0.15832E+00 -0.12847E+01 0.12464E+00 - -0.28205E-01 0.12314E+01 0.56722E+00 - -0.83000E+00 -0.10415E+01 -0.28210E+00 - -0.12038E+00 -0.34698E+00 -0.10843E+01 + -0.23282E+00 -0.51337E+00 -0.30263E+01 + -0.13541E+01 -0.27745E+00 -0.93990E-01 + 0.14248E+01 0.30635E+00 -0.89366E+00 + 0.25469E-01 0.15320E+01 -0.56986E+00 + 0.29672E+00 -0.10123E+01 -0.64368E+00 0.00000E+00 0.00000E+00 0.00000E+00