X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_MD_002.rst;fp=examples%2Funres%2FMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_MD_002.rst;h=45cb7c6e157bb32f07d67660323f737db1ee7dd3;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Berendsen/ff_1l2y/outputs/1L2Y_MD_002.rst b/examples/unres/MD/Berendsen/ff_1l2y/outputs/1L2Y_MD_002.rst new file mode 100644 index 0000000..45cb7c6 --- /dev/null +++ b/examples/unres/MD/Berendsen/ff_1l2y/outputs/1L2Y_MD_002.rst @@ -0,0 +1,90 @@ + 200000.000002666 41.1488394737470 -24.9654625526755 + 16.1833769210715 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.28120E-01 0.25262E+00 0.93497E-01 + -0.12674E+00 -0.25494E+00 -0.95441E-01 + 0.20947E+00 0.98518E-01 0.99010E-01 + -0.25687E+00 -0.93718E-01 -0.16938E+00 + -0.56018E-01 0.64361E-01 0.15754E+00 + 0.24132E+00 -0.18548E-01 -0.24507E+00 + -0.35735E-01 0.18389E+00 0.33891E+00 + -0.12896E+00 -0.18885E+00 -0.14216E+00 + -0.55533E-01 0.37654E+00 -0.24416E+00 + -0.45587E-01 -0.24814E+00 0.78157E-01 + 0.54821E-01 -0.66110E-01 0.14758E+00 + -0.47362E-01 -0.71114E-02 -0.10034E+00 + 0.69539E-01 -0.14480E+00 0.44843E-01 + 0.90324E-01 0.18159E-01 -0.44622E-01 + 0.54198E-01 0.39643E-01 0.18271E+00 + -0.99318E-01 -0.30117E+00 -0.28781E+00 + -0.13669E+00 0.33339E+00 0.35169E+00 + 0.15554E+00 0.25247E+00 -0.27798E+00 + -0.13085E+00 -0.28176E+00 -0.11120E-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 + -0.88664E-01 -0.43564E-01 -0.22614E+00 + -0.98352E-01 0.80837E-02 -0.20348E+00 + 0.90631E-01 0.10584E+00 -0.50926E-01 + -0.63014E-01 -0.19495E+00 -0.13545E+00 + 0.15460E+00 0.14947E+00 -0.22379E-01 + -0.25281E-01 -0.24924E-01 -0.38846E-01 + 0.50567E-01 0.73873E-01 0.15148E+00 + -0.11660E+00 -0.72607E-01 -0.55154E-01 + -0.59015E-01 0.57626E-01 -0.38732E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.78521E-01 -0.88207E-01 0.76263E-02 + 0.68940E-01 0.32566E-01 0.17307E+00 + 0.60575E-01 0.33968E-01 0.89220E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.18446E+00 -0.26408E-01 -0.55711E-01 + -0.17721E-01 0.18811E+00 0.62253E-01 + 0.15978E+00 -0.12393E+00 -0.14468E+00 + -0.37624E-02 -0.28127E+00 0.11366E+00 + -0.59734E-01 -0.75666E-01 0.20063E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38000E+01 0.00000E+00 0.00000E+00 + 0.25215E+00 0.37557E+01 0.11778E+01 + 0.26760E+01 0.77997E+00 -0.23305E+01 + -0.11970E+01 0.36755E+01 0.91448E-01 + 0.21146E+01 0.13083E+00 0.29906E+01 + 0.27757E+01 0.74591E+00 -0.25606E+01 + -0.21143E+01 0.27798E+01 -0.14266E+01 + -0.44506E+00 0.22544E+01 0.28356E+01 + 0.37266E+01 -0.62581E+00 0.11081E+01 + 0.85343E+00 0.31761E+01 -0.17384E+01 + -0.15604E+01 0.38965E+00 -0.34436E+01 + 0.20597E+01 -0.29167E+01 -0.13521E+01 + 0.20898E+01 -0.15093E+01 0.29351E+01 + 0.29640E+01 -0.17564E+01 -0.17331E+01 + 0.20563E+01 -0.34857E+00 0.30071E+01 + -0.57403E+00 0.37913E+01 0.81703E+00 + -0.14805E+01 0.28580E+01 -0.22815E+01 + 0.23153E+01 -0.65155E+00 -0.28709E+01 + -0.10443E+01 0.31787E+01 -0.16857E+01 + 0.75727E+00 0.13633E+01 -0.34040E+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 + 0.35345E+00 -0.95158E+00 -0.16804E+01 + 0.51021E+00 0.15937E+01 0.13138E+01 + 0.22799E+01 0.12464E+01 -0.19719E+01 + -0.15574E+01 -0.11314E+00 -0.30904E+00 + 0.13249E+01 -0.20129E+01 0.12473E+00 + 0.28928E+01 -0.17186E+01 -0.15517E+01 + -0.79705E+00 -0.48930E+00 -0.18655E+01 + -0.26563E+01 0.77386E+00 0.14119E+01 + 0.14263E+01 -0.10188E+01 0.93721E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.85563E+00 0.10576E+01 -0.31685E+00 + -0.10779E+01 -0.21115E+00 0.64192E+00 + 0.42326E+00 -0.61902E-01 -0.11767E+01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.31838E+01 0.13657E+01 0.17956E+00 + 0.47685E+00 0.65721E+00 0.11362E+01 + -0.79082E+00 -0.10904E+01 -0.38486E+00 + 0.10928E+00 0.50522E+00 0.13206E+01 + -0.92789E+00 0.30803E+00 -0.87983E+00 + 0.00000E+00 0.00000E+00 0.00000E+00