X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro_000.rst;fp=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro_000.rst;h=85491447942abc00763b2f5589113932a85de51f;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=5080d794320d34aa8c3337b59184ae0f52bc71cd;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst index 5080d79..8549144 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 10000.0000001719 435.410882866731 256.100162092213 - 691.511044958944 300.000000000000 + 10000.0000001719 27.3183029506630 -46.3045942223490 + -18.9862912716860 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.48559E-01 -0.41938E+00 -0.12165E+00 - 0.40579E+00 0.12998E-01 -0.35444E+00 - -0.49770E+00 0.30076E+00 0.20050E-01 - 0.18909E+00 -0.58959E+00 0.62741E+00 - 0.97227E-01 -0.24514E+00 0.24739E+00 - -0.23220E+00 -0.22132E-01 -0.40200E+00 - -0.95526E+00 0.14355E+01 0.52414E+00 - 0.86140E+00 -0.16472E+01 -0.38267E+00 - 0.50686E+00 0.90341E+00 -0.64695E+00 - -0.13463E+01 0.44847E+00 0.15170E+01 - 0.55699E+00 -0.10454E+01 -0.13240E+01 - 0.80314E+00 0.56987E+00 -0.34210E+00 - -0.52711E+00 -0.73873E+00 0.41848E+00 - -0.14649E+00 -0.52798E-02 0.23434E+00 - 0.40319E+00 0.96529E+00 0.58455E-01 - -0.16704E+00 -0.17197E+00 -0.18907E-01 - -0.18582E+00 -0.23471E+00 0.38625E+00 - -0.24670E+00 0.10692E+00 -0.73262E-01 - 0.12709E+01 0.53953E+00 0.10066E+01 + -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 0.00000E+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 - -0.57479E+00 -0.38637E+00 0.14814E+00 - 0.62237E-01 0.34655E+00 -0.28293E-01 - -0.66614E+00 -0.12526E+00 0.63380E+00 - -0.30880E+00 -0.40537E+00 0.61128E+00 - 0.12477E+00 -0.16656E-01 0.16761E+00 - -0.34138E+00 0.28038E+00 -0.37075E+00 - 0.19084E+00 -0.69021E-01 -0.98328E-02 - 0.64777E+00 -0.87818E+00 -0.47531E+00 - -0.34039E+00 0.38682E+00 -0.25419E-01 + -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 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.96678E-01 0.56161E-01 0.24530E+00 - -0.60527E+00 -0.15512E+00 -0.97489E-01 - -0.29929E+00 0.10996E+01 0.17733E+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 0.00000E+00 0.00000E+00 0.00000E+00 - 0.13669E+00 -0.54350E+00 0.24174E+00 - 0.55274E-02 -0.73645E+00 0.58415E-01 - -0.27832E+00 -0.28733E+00 -0.39852E+00 - 0.52591E+00 -0.23417E+00 -0.37588E+00 - -0.71809E+00 -0.50026E+00 0.88936E-01 + 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 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38605E+01 0.00000E+00 0.00000E+00 - -0.15487E+01 -0.33205E+01 -0.12415E+01 - 0.89073E-01 -0.32089E+01 0.23124E+01 - 0.20253E+01 -0.21773E+01 0.22596E+01 - -0.25392E+01 -0.28349E+01 0.98888E+00 - 0.86237E+00 -0.22344E+01 -0.30610E+01 - -0.61880E+00 -0.36462E+01 -0.17878E+00 - -0.26305E+01 -0.22142E+01 -0.18530E+01 - -0.18788E+01 0.14089E+00 -0.34685E+01 - 0.22745E+01 0.29984E+01 -0.77700E+00 - -0.20693E+00 0.35909E+01 0.88320E+00 - 0.10145E+01 0.22478E+01 -0.28804E+01 - 0.29134E+01 0.43549E+00 -0.25653E+01 - -0.43185E+00 -0.32055E+01 -0.17786E+01 - 0.27205E+01 0.14860E+01 -0.24854E+01 - 0.15972E+01 0.20581E+01 -0.27289E+01 - -0.34081E+01 0.40560E+00 -0.15563E+01 - -0.34995E+01 -0.89942E+00 0.13877E+01 - -0.30195E+01 -0.22135E+01 -0.10080E+01 - -0.14221E+01 0.87165E+00 0.32939E+01 - -0.33070E+01 0.86916E+00 -0.17872E+01 + 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 + 0.37054E+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 - -0.92388E+00 0.95131E+00 0.14649E+01 - 0.50177E+00 -0.79002E+00 -0.18543E+01 - 0.25464E+01 0.60062E+00 -0.65615E+00 - 0.95123E+00 0.79105E+00 0.15663E+01 - -0.50640E+00 0.58849E-01 0.22488E+01 - 0.23477E+01 0.90974E+00 -0.84938E+00 - 0.16497E+01 0.50552E+00 0.12341E+01 - -0.20452E+01 0.10182E+01 -0.73622E+00 - -0.17553E+01 -0.52511E+00 0.27919E+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 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.10142E+01 0.86564E+00 -0.12779E+00 - -0.12246E+01 -0.14750E+00 -0.35633E+00 - 0.69624E+00 -0.10259E+01 0.18287E+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 0.00000E+00 0.00000E+00 0.00000E+00 - 0.44654E+00 0.31811E+01 0.53906E-02 - 0.10054E+01 -0.52802E+00 -0.87292E+00 - 0.85287E-01 0.76649E+00 -0.70984E+00 - 0.10057E+01 -0.68713E+00 -0.38757E+00 - 0.10844E+01 0.33260E+00 0.72011E-01 + 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 0.00000E+00 0.00000E+00 0.00000E+00