X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2FLangevin%2Fff_gab%2Foutputs%2F1L2Y_MD_007.rst;h=79dc82812d084dd88497e22e44bd36a6a545052b;hb=0e3666de2f89a5360d30e6ae5e18f8d7856daacd;hp=c663965e2c0317cf55204f3485e252ef60563cdc;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/MD/Langevin/ff_gab/outputs/1L2Y_MD_007.rst b/examples/unres/MD/Langevin/ff_gab/outputs/1L2Y_MD_007.rst index c663965..79dc828 100644 --- a/examples/unres/MD/Langevin/ff_gab/outputs/1L2Y_MD_007.rst +++ b/examples/unres/MD/Langevin/ff_gab/outputs/1L2Y_MD_007.rst @@ -1,90 +1,90 @@ - 200000.000002666 30.8370082365330 -43.2902274550748 - -12.4532192185418 300.000000000000 + 200000.000002666 36.4187885919623 -38.3794300123097 + -1.96064142034746 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.13249E+00 0.35554E+00 -0.51916E-01 - -0.11573E-02 -0.78437E-01 -0.15004E+00 - 0.49230E-01 0.24649E-02 0.88083E-01 - -0.14448E+00 -0.11144E+00 0.72678E-01 - 0.12095E+00 0.64275E-01 -0.76237E-01 - -0.16873E+00 -0.10849E+00 0.14866E+00 - 0.91718E-01 0.33782E-01 -0.34058E+00 - 0.70802E-01 0.78000E-01 0.39007E+00 - -0.52480E-01 -0.74098E-01 -0.13213E+00 - 0.58160E-01 -0.15641E+00 -0.48400E-01 - -0.14230E+00 -0.69490E-01 0.13760E+00 - 0.28350E-01 0.27425E+00 -0.59044E-01 - 0.29542E+00 -0.37420E+00 -0.35804E-01 - -0.25827E+00 0.54622E+00 0.82333E-01 - -0.38388E-01 -0.21397E+00 -0.28979E-01 - 0.15940E+00 0.75443E-01 -0.11478E+00 - -0.82866E-01 -0.14997E+00 0.87107E-01 - 0.24537E-01 0.29391E+00 -0.19025E+00 - 0.43655E+00 -0.17322E+00 0.15549E+00 + 0.37394E+00 0.38993E+00 0.26308E-01 + -0.21575E+00 -0.75597E-01 -0.19035E-01 + 0.77353E-01 -0.14201E+00 0.99651E-01 + -0.13425E+00 -0.14649E+00 -0.67493E-02 + 0.34201E-01 0.36538E+00 -0.14674E+00 + 0.15826E+00 -0.14433E+00 -0.60475E-01 + -0.95856E-01 -0.63901E-01 0.12579E+00 + -0.88706E-01 0.27895E-01 -0.63215E-01 + 0.34270E+00 0.10246E+00 0.22778E+00 + -0.41020E+00 0.12914E+00 -0.33970E+00 + 0.21993E+00 -0.10763E+00 0.20167E+00 + -0.78561E-01 -0.16041E+00 0.11366E+00 + 0.10143E+00 0.23910E-01 0.83426E-01 + -0.30347E-01 -0.22068E+00 -0.18874E+00 + -0.19727E+00 0.32916E+00 0.22661E+00 + 0.44626E-01 0.59583E-01 -0.23544E+00 + 0.10003E+00 -0.10357E+00 0.28306E+00 + -0.59044E-01 -0.53856E-01 -0.29443E+00 + -0.79314E-01 0.21790E+00 0.77739E-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 - 0.13708E+00 0.13576E+00 0.11361E+00 - -0.22765E-01 -0.89189E-01 -0.39266E-01 - -0.24213E-02 -0.10010E+00 -0.53808E-02 - 0.10171E+00 -0.13265E+00 0.54172E-01 - 0.37029E-01 -0.40899E-01 -0.33350E-01 - 0.55509E-01 0.11016E-02 -0.21560E-02 - 0.68757E-01 -0.91987E-01 0.58047E-01 - 0.14477E+00 -0.23703E-02 0.26435E+00 - -0.11231E+00 -0.86775E-01 -0.10859E+00 + 0.13012E+00 0.11758E+00 0.68758E-01 + 0.98334E-02 -0.53888E-01 0.87885E-01 + 0.72591E-01 -0.97831E-01 0.68072E-01 + -0.43203E-01 0.12950E+00 -0.68846E-01 + 0.37403E-01 0.29318E+00 -0.54338E-01 + 0.18797E-01 -0.66273E-02 0.16413E+00 + -0.10754E+00 0.10904E-01 0.23396E+00 + -0.14435E+00 0.96495E-01 0.91397E-01 + 0.10582E+00 0.26356E-01 0.18718E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.54873E-01 0.15184E+00 -0.15527E+00 - -0.17507E-01 0.54342E-01 0.73366E-02 - -0.28519E-01 0.15515E+00 0.14842E+00 + -0.81469E-01 -0.96271E-01 0.22438E+00 + 0.46930E-01 0.70920E-01 -0.84767E-01 + -0.42868E-01 -0.14272E+00 0.99482E-02 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14967E+00 0.71765E-01 0.35909E-01 - -0.62063E-01 0.10572E-01 0.12652E-01 - 0.73186E-01 0.13807E-02 0.60894E-01 - 0.32677E-01 -0.10274E+00 0.24212E+00 - -0.28184E+00 -0.38053E-01 -0.93740E-01 + 0.48036E-01 -0.89440E-01 -0.17920E+00 + 0.12797E+00 0.18839E-01 -0.16642E+00 + 0.22560E-01 -0.11436E+00 -0.56645E-01 + 0.41161E-01 0.20230E+00 0.18159E+00 + 0.27582E-01 -0.62365E-01 0.74198E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - 0.66860E+00 -0.16549E+01 0.33070E+01 - -0.28638E+01 0.13994E+01 0.20427E+01 - 0.17576E+01 -0.83552E+00 0.32873E+01 - 0.30803E+01 0.20400E+01 -0.81094E+00 - -0.21553E+01 0.30952E+01 -0.31842E+00 - -0.13642E+01 -0.44768E+00 0.35720E+01 - 0.34303E+01 0.46611E+00 0.14548E+01 - 0.26797E+00 0.34782E+01 -0.15547E+01 - 0.27388E+00 0.16330E+01 0.34077E+01 - -0.36895E+01 0.73187E+00 0.33846E+00 - -0.34201E+01 -0.11865E+01 0.14614E+01 - -0.77481E+00 -0.33410E+01 -0.16890E+01 - -0.35322E+01 0.95868E-01 0.13809E+01 - -0.13601E+01 0.19348E+01 -0.29064E+01 - 0.20388E+01 -0.19068E+01 -0.26240E+01 - -0.78040E+00 -0.36568E+01 -0.74655E+00 - 0.12223E+01 -0.14708E+01 0.33011E+01 - 0.58307E+00 -0.36959E+01 -0.45363E+00 - 0.37686E+00 -0.13660E+01 0.35464E+01 + 0.43311E+00 0.35636E+01 0.12077E+01 + 0.18508E+00 -0.10788E+01 0.36662E+01 + 0.37207E+01 0.14058E+00 0.28867E-01 + 0.13419E+00 0.34062E+01 -0.17020E+01 + -0.27455E+01 0.11598E+01 0.22893E+01 + 0.20228E+01 -0.12889E+01 0.29093E+01 + 0.31138E+01 0.17532E+01 -0.12106E+01 + -0.13864E+01 0.34954E+01 -0.21191E+00 + -0.88321E+00 0.10699E+01 0.35360E+01 + -0.24016E+01 -0.24127E+01 0.17461E+01 + -0.30927E+01 -0.10144E+00 -0.22376E+01 + 0.24566E+00 0.34385E+01 -0.16557E+01 + -0.25139E+01 -0.37183E+00 -0.28608E+01 + -0.23043E+01 0.23652E+01 0.17720E+01 + -0.17059E+01 -0.26155E+01 0.22972E+01 + 0.10631E+01 -0.23122E+01 0.27631E+01 + -0.96380E+00 -0.36904E+01 -0.15811E+00 + -0.23354E+01 -0.13993E+00 0.30231E+01 + 0.16367E+00 -0.37602E+01 0.58997E+00 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 - 0.14607E+01 0.62212E+00 -0.24477E+00 - 0.18107E+01 -0.62525E+00 -0.14482E+00 - -0.19517E+01 -0.59227E+00 0.14462E+01 - -0.32166E-01 -0.17231E+01 0.22797E+00 - 0.14349E+01 -0.54003E+00 -0.16197E+01 - -0.14460E+01 0.18398E+01 -0.10634E+01 - -0.14539E+01 -0.12519E+01 0.12368E+00 - 0.84623E+00 -0.22190E+01 -0.78856E+00 - -0.95634E+00 0.17971E+00 -0.13856E+01 + 0.16440E+01 -0.26724E+00 -0.36245E+00 + 0.35006E+00 0.18391E+01 0.43348E+00 + 0.20737E+00 -0.24577E+01 -0.42009E+00 + 0.79503E+00 -0.15688E+01 0.20257E+00 + 0.14687E+01 0.10932E+01 -0.12042E+01 + -0.22912E+01 0.25647E+00 0.12263E+01 + -0.13152E+01 -0.14382E+01 -0.87945E-01 + 0.21457E+01 -0.12688E+01 0.28659E+00 + -0.71675E+00 0.12696E+01 -0.85591E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.10622E+01 0.48228E+00 -0.67987E+00 - -0.27539E+00 -0.11179E+01 0.17604E+00 - 0.23805E+00 0.58539E+00 0.95212E+00 + -0.10151E+01 0.43912E+00 0.80916E+00 + 0.10573E+01 -0.20451E+00 0.50197E+00 + -0.51791E+00 -0.11177E+01 -0.28559E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.28425E+01 0.80066E+00 0.46233E+00 - 0.10755E+01 0.24656E+00 -0.80078E+00 - -0.95965E+00 0.89479E+00 0.40443E+00 - 0.11813E+01 0.28698E+00 -0.47191E+00 - -0.72608E+00 -0.58217E+00 0.65914E+00 + -0.17993E+01 -0.23340E+01 -0.32488E-01 + -0.79888E+00 0.62418E+00 0.85800E+00 + 0.12325E+01 -0.47515E-02 -0.54422E+00 + -0.54351E+00 0.10040E+01 -0.73662E+00 + 0.30107E+00 -0.89336E+00 -0.55173E+00 0.00000E+00 0.00000E+00 0.00000E+00