X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_003.rst;fp=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_003.rst;h=90df1b486475299bd69661ab909e47ad9ec581e7;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_003.rst b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_003.rst new file mode 100644 index 0000000..90df1b4 --- /dev/null +++ b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_003.rst @@ -0,0 +1,90 @@ + 200000.000002666 33.2869608746305 -25.4179231299954 + 7.86903774463510 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.45817E-01 0.19389E+00 0.31533E+00 + -0.14342E-01 -0.15505E-01 0.82853E-01 + 0.79809E-01 -0.19587E+00 -0.17033E+00 + -0.15135E+00 0.29144E+00 0.16673E+00 + 0.17336E+00 -0.11037E+00 -0.14547E+00 + -0.55863E-01 0.86644E-01 0.45330E-01 + -0.76856E-01 -0.24652E+00 -0.20055E+00 + -0.14404E+00 0.11188E+00 0.12806E+00 + 0.33874E+00 0.68775E-01 0.19351E-01 + -0.17061E+00 -0.62725E-04 0.69623E-01 + 0.27466E-01 -0.77660E-01 -0.85942E-01 + -0.69622E-02 0.11010E+00 -0.18869E+00 + -0.19352E+00 -0.17732E+00 0.39847E+00 + 0.96688E-01 0.28025E+00 -0.94361E-01 + 0.22465E+00 -0.19862E+00 -0.26288E+00 + -0.35223E+00 0.17701E-01 0.27630E+00 + 0.23168E+00 0.19894E+00 -0.37838E+00 + -0.34175E-01 -0.30445E+00 0.25657E+00 + -0.97304E-01 0.11554E+00 -0.10696E+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 + 0.23201E-01 0.20773E+00 0.16426E+00 + 0.24073E-02 -0.63466E-01 0.95630E-01 + 0.20965E-01 -0.45700E-01 -0.95596E-01 + -0.46722E-01 -0.36983E-01 -0.21583E+00 + 0.14138E+00 -0.11500E+00 -0.65856E-02 + -0.40129E-01 0.61907E-01 0.15185E-01 + -0.36337E-01 -0.63070E-01 0.29387E-01 + 0.91314E-01 0.13682E+00 0.14453E+00 + 0.78064E-01 0.18747E+00 0.20217E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.60495E-01 -0.54831E-01 0.10327E+00 + 0.58584E-02 0.10974E+00 0.17687E+00 + 0.15020E+00 -0.49247E-01 -0.18146E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.17024E+00 0.14063E-01 0.18327E+00 + 0.28199E+00 -0.54402E-01 -0.12543E+00 + -0.15626E+00 -0.15620E+00 0.26231E+00 + 0.21947E-01 0.24786E-01 -0.11294E+00 + 0.15246E-01 -0.13536E+00 -0.63903E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.17840E+01 0.24807E+01 0.21301E+01 + 0.46757E+00 0.35666E+01 -0.13566E+01 + 0.37880E+01 0.46358E-01 0.69106E+00 + 0.10109E+01 -0.13536E+01 -0.33516E+01 + -0.26418E+01 0.20949E+01 -0.17367E+01 + 0.21791E+01 0.30693E+01 -0.88866E-01 + 0.28012E+01 -0.18761E+01 -0.16312E+01 + -0.22559E+01 -0.14752E+01 -0.26054E+01 + -0.14783E+01 0.22284E+01 -0.27092E+01 + -0.29458E+01 0.15829E+01 0.19949E+01 + -0.35092E+01 -0.61694E+00 0.12434E+01 + -0.21860E+01 -0.22847E+01 -0.21381E+01 + -0.70522E+00 -0.25732E+01 0.28585E+01 + -0.35735E+01 0.43423E+00 0.10362E+01 + 0.42894E+00 0.19370E+01 0.32876E+01 + 0.84276E+00 0.36529E+01 0.74137E+00 + 0.35648E+01 0.12484E+01 -0.97448E+00 + 0.29166E+01 0.11396E+01 0.22701E+01 + 0.21893E+01 0.10773E+01 -0.30049E+01 + -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 + -0.79002E-01 -0.15580E+01 -0.64453E+00 + 0.80768E+00 -0.12622E+01 0.12092E+01 + -0.15507E+01 0.91936E+00 -0.17691E+01 + 0.47275E+00 -0.12929E+01 0.11490E+01 + 0.17730E+00 -0.20981E+01 0.59289E+00 + -0.13303E+01 0.82837E-01 -0.22322E+01 + -0.76353E+00 0.10319E+01 0.14267E+01 + 0.18395E+01 0.28972E+00 0.17367E+01 + -0.12200E+01 -0.11389E+01 -0.57097E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.13963E+00 0.12645E+01 0.33047E+00 + 0.74096E+00 -0.72563E-01 -0.82382E+00 + 0.97815E+00 -0.21120E+00 0.61830E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.12126E+01 -0.27602E+01 0.49787E+00 + -0.46169E+00 -0.27591E+00 0.11437E+01 + -0.57882E+00 0.10847E+01 -0.47341E+00 + 0.65345E+00 -0.11577E+01 -0.33002E+00 + 0.42962E+00 -0.72389E+00 -0.81432E+00 + 0.00000E+00 0.00000E+00 0.00000E+00