X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_1l2y%2F1L2Y_micro_006.rst;h=b754fa28637a699114d98a8815495d502ee3159e;hb=9e5d585282d47a5626e4f1f726d82d75f58a68e8;hp=ca8f73476354605a95223e56e26062b767b70f87;hpb=07033ef3670404c0e1342a61e8f1460b7ce49468;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_006.rst b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_006.rst index ca8f734..b754fa2 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_006.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_006.rst @@ -1,90 +1,90 @@ - 100000.000001333 2786.14243936127 1559.15215672481 - 4345.29459608608 300.000000000000 + 10000.0000001719 68.9573200732248 29.9309554676532 + 98.8882755408780 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.70269E+00 -0.55750E+00 -0.24140E+00 - -0.12817E+01 -0.29119E+01 0.10404E+01 - 0.22765E+00 0.28611E+01 0.42608E+00 - 0.84988E+00 0.60148E-01 -0.23467E+01 - -0.93618E-01 -0.49448E+00 0.18883E+01 - 0.20605E+01 -0.25223E+01 0.60853E-01 - -0.29812E+01 0.19195E+01 0.40201E+00 - 0.10667E+01 -0.19618E+00 0.59694E+00 - 0.25864E+00 -0.77781E+00 -0.31972E+00 - 0.61148E+00 0.27632E+01 -0.64338E+00 - -0.14109E+01 -0.25059E+01 -0.10723E+01 - 0.64979E+00 0.66043E+00 0.40683E+01 - -0.94886E+00 0.10584E+01 -0.27058E+01 - -0.20922E+00 -0.23126E+01 0.29233E-01 - 0.40690E+00 0.21155E+01 0.76032E-01 - 0.12808E+01 -0.68168E+00 0.23059E+01 - -0.24429E+01 -0.11064E+00 -0.24338E+01 - 0.29775E+01 0.23346E+00 -0.53126E+00 - -0.36456E+01 -0.81784E+00 -0.30832E+00 + -0.35338E+00 -0.91750E-01 0.37087E+00 + 0.18576E+00 0.39157E-01 -0.13137E+00 + 0.66777E-01 -0.48890E-01 -0.18463E+00 + 0.54413E-01 -0.15946E+00 0.41137E+00 + -0.25077E+00 0.26835E+00 -0.31680E+00 + 0.65732E-01 -0.11760E-01 0.19789E-01 + -0.19208E-01 0.35606E-01 0.24071E-01 + 0.15945E+00 -0.22351E+00 -0.38212E+00 + 0.69635E-01 -0.67384E-01 0.35908E+00 + -0.41473E+00 0.31829E+00 -0.84218E-01 + 0.48102E+00 -0.34178E+00 0.22421E+00 + -0.33629E+00 0.27401E+00 -0.30619E+00 + -0.74250E-01 0.70494E-01 0.17396E+00 + 0.32058E+00 -0.26053E+00 0.90833E-01 + 0.10289E+00 0.10114E+00 -0.13759E+00 + -0.13707E+00 0.10597E+00 0.15792E+00 + -0.24523E+00 -0.15270E+00 -0.84876E-01 + 0.16988E+00 0.21095E+00 0.16731E+00 + 0.12573E+00 -0.11786E+00 -0.29363E+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 - 0.78341E+00 -0.11964E+01 0.21707E+01 - -0.34391E+00 -0.15846E+01 0.17634E+01 - 0.88785E+00 0.10677E+01 0.97799E+00 - 0.11707E+01 -0.12465E+01 -0.21210E+00 - 0.11958E+00 -0.22230E+01 0.18698E+01 - -0.11946E+01 -0.21119E+01 0.40392E+00 - -0.17946E+01 0.15166E+01 0.31048E+00 - 0.45180E+00 0.10758E+01 -0.16360E+00 - 0.59245E-01 0.60439E+00 -0.14509E+00 + 0.60245E-01 0.35488E-01 0.12367E+00 + 0.30575E+00 0.20261E+00 0.14323E+00 + 0.13616E+00 0.11901E+00 -0.20270E+00 + -0.13079E+00 0.21702E+00 0.66344E-01 + 0.24452E+00 0.10968E+00 -0.85876E-01 + 0.24357E+00 0.78406E-01 -0.43229E-01 + 0.17177E+00 0.65395E-02 0.50477E-01 + 0.89091E-01 -0.81199E-01 -0.15900E-01 + 0.27054E+00 0.17795E+00 0.31660E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.11875E+00 -0.71592E+00 0.25233E+01 - 0.21426E+00 0.56180E+00 -0.33203E+01 - 0.12099E+01 -0.99575E+00 0.15711E+00 + 0.10978E+00 0.38699E+00 -0.50704E-01 + -0.13296E+00 0.34541E-01 -0.13406E+00 + 0.75052E-01 0.78306E-01 -0.76413E-01 0.00000E+00 0.00000E+00 0.00000E+00 - 0.29252E+00 -0.55966E+00 -0.68306E+00 - -0.10827E+01 0.17350E+00 -0.21406E+01 - 0.48637E+00 0.12063E+00 0.72754E+00 - -0.13292E+01 -0.16819E+01 -0.11249E+00 - -0.35498E+00 0.12929E+01 0.12583E+01 + -0.15035E+00 -0.10795E+00 0.24013E+00 + -0.64992E-01 0.17510E-02 -0.38106E-01 + 0.13864E+00 0.24363E+00 0.16855E-02 + -0.67123E-01 0.11729E-01 -0.13993E-01 + -0.12635E+00 0.87995E-01 0.54940E-01 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.60318E+01 -0.29710E+01 -0.83334E+00 - -0.96012E+00 0.94407E+00 -0.51687E+01 - 0.49124E+01 0.28656E+00 0.42788E+01 - 0.16292E+01 0.45684E+01 -0.18501E+01 - 0.15245E+01 -0.75770E+00 -0.46125E+01 - -0.24758E+01 0.64881E+00 -0.32491E+01 - -0.26416E+01 0.18893E+01 0.30218E+01 - -0.27433E+01 0.17774E+01 -0.13187E+01 - 0.13544E+01 0.29965E+01 0.58350E+00 - 0.16168E+00 0.56940E+00 -0.37063E+01 - -0.10357E+01 -0.38711E+01 -0.15121E+01 - 0.27128E+01 0.10143E+01 -0.45243E+01 - 0.20336E+01 0.23885E+01 -0.32323E+01 - 0.32175E+01 -0.16652E+01 -0.12553E+00 - 0.18670E+01 0.13194E+01 -0.19455E+01 - 0.25862E+01 -0.26088E+01 0.16467E+01 - 0.20638E+01 0.16035E+01 0.39039E+01 - 0.35616E+01 -0.25501E+01 0.67363E+00 - 0.47330E+01 -0.27884E+01 -0.19821E+01 - 0.38000E+01 -0.25738E-29 -0.46537E-14 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.15327E+01 0.25173E+01 -0.20748E+01 + 0.36036E+00 -0.71212E-01 -0.39267E+01 + -0.37006E+01 -0.10499E+00 0.13004E+00 + -0.88007E+00 0.27455E+01 0.20038E+01 + 0.32963E+01 0.19141E+01 0.53331E+00 + 0.48564E+00 -0.14896E+00 -0.38808E+01 + -0.22696E+01 0.27266E+01 -0.12233E+01 + 0.59436E+00 0.17401E+01 0.36216E+01 + 0.29834E+01 0.18908E+01 0.11820E+01 + -0.19806E+01 0.24408E+01 0.23233E+01 + -0.63730E+00 -0.40815E+00 0.38435E+01 + -0.26920E+01 -0.27814E+01 -0.31094E+00 + -0.64157E+00 -0.34045E+01 -0.59911E+00 + -0.25134E+01 0.12751E+01 -0.24170E+01 + -0.22116E+01 0.17447E+01 0.28133E+01 + 0.11918E+00 0.70284E+00 0.37467E+01 + -0.29963E+01 -0.22961E+01 0.74891E+00 + -0.43935E+00 0.16892E+01 0.40830E+01 + -0.27622E+01 -0.21860E+01 0.64440E+00 + -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 - -0.23403E+01 0.58676E-02 0.14191E+01 - 0.20519E+00 -0.25182E+01 -0.24715E+01 - 0.32096E+01 -0.28293E+01 -0.17528E+01 - 0.10329E+01 -0.11604E+01 0.17812E+01 - -0.65101E+00 0.15615E+01 -0.19233E+01 - 0.14728E+01 -0.17400E+01 -0.22504E+01 - -0.31073E+00 -0.85746E+00 0.87545E+00 - -0.37478E+00 0.25171E+01 0.18018E+01 - -0.17068E+01 0.92404E+00 0.21542E+01 + 0.10383E+00 -0.11156E+01 -0.17686E+01 + 0.16466E+01 0.61915E+00 0.53706E+00 + 0.24260E+01 -0.22793E+01 0.94505E+00 + -0.11698E+01 -0.12397E+01 -0.92328E+00 + 0.16846E+00 -0.11567E+01 0.20227E+01 + -0.84050E+00 0.18102E+01 0.25194E+01 + 0.40855E+00 -0.11746E+01 -0.16254E+01 + -0.15574E+01 -0.14853E+01 -0.11459E+01 + -0.15035E+01 -0.12197E+01 0.66192E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.24404E-01 0.15073E+01 -0.94403E+00 - 0.11107E+01 0.18957E+00 0.96062E+00 - -0.11231E+01 0.57209E+00 -0.13952E+00 + -0.50434E-02 0.13015E+01 0.44348E+00 + -0.43612E+00 0.15328E+00 -0.12816E+01 + 0.33554E+00 -0.55944E+00 0.12110E+01 0.00000E+00 0.00000E+00 0.00000E+00 - -0.91718E+00 0.19704E+01 0.66957E+00 - -0.66313E+00 -0.12885E+01 -0.11173E+01 - -0.11886E+01 -0.39321E+00 -0.10845E+00 - -0.21311E+00 -0.12203E+01 0.38231E+00 - 0.59229E+00 -0.19423E+01 -0.10543E+01 + -0.20411E+01 0.19366E+00 -0.25642E+01 + 0.31725E+00 0.12701E+01 -0.27770E+00 + 0.93300E+00 -0.11087E+01 -0.44911E+00 + 0.64365E+00 0.86526E+00 -0.96036E+00 + -0.16943E+00 -0.57080E+00 0.13087E+01 0.00000E+00 0.00000E+00 0.00000E+00