X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FNose_Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_MD_000.rst;fp=examples%2Funres%2FMD%2FNose_Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_MD_000.rst;h=421ebf6167cf4c56876039ee7c70aa2fe687bfdc;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Nose_Hoover/ff_1l2y/outputs/1L2Y_MD_000.rst b/examples/unres/MD/Nose_Hoover/ff_1l2y/outputs/1L2Y_MD_000.rst new file mode 100644 index 0000000..421ebf6 --- /dev/null +++ b/examples/unres/MD/Nose_Hoover/ff_1l2y/outputs/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 100000.000001333 29.6667438655650 -26.8145251659478 + 2.85221869961728 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.14634E+00 0.49570E-01 -0.23307E+00 + -0.32206E+00 0.19278E+00 0.12160E+00 + 0.50134E-01 -0.35635E-01 -0.28490E-01 + -0.70106E-01 -0.21292E-01 -0.12244E+00 + 0.62711E-01 0.61201E-02 -0.48883E-01 + 0.13998E-01 -0.87820E-01 0.13939E+00 + -0.34898E-02 0.13734E+00 -0.29965E-01 + 0.14657E+00 -0.21102E+00 -0.51481E-01 + -0.17515E+00 -0.21608E-01 0.11035E+00 + 0.72908E-01 0.23755E+00 -0.11903E+00 + -0.87058E-02 -0.15794E+00 0.19274E+00 + -0.13187E+00 0.92799E-01 -0.44215E-01 + 0.37577E-01 -0.18100E+00 0.16326E+00 + 0.38145E+00 0.26288E+00 -0.38544E+00 + -0.43426E+00 -0.13597E+00 0.92061E-01 + 0.17556E+00 0.99945E-01 -0.15292E+00 + -0.23766E+00 -0.15098E+00 0.28301E+00 + 0.41448E+00 0.37859E-02 0.11973E+00 + -0.36588E+00 0.27125E-01 0.84546E-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 + -0.84895E-01 0.43228E-01 -0.24840E+00 + -0.20340E+00 0.20319E+00 -0.10867E+00 + 0.13706E+00 0.24246E-01 -0.13151E-01 + 0.52889E-01 0.46111E-01 0.83611E-01 + 0.45298E-01 0.22029E-01 0.11001E-02 + 0.88290E-02 0.15063E-01 0.13442E+00 + 0.24895E-01 0.58010E-01 0.11595E+00 + 0.40023E-01 -0.11960E+00 0.44877E-02 + -0.30481E-01 0.17397E-01 0.17373E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.84639E-01 0.28977E-01 -0.17157E+00 + 0.28816E+00 -0.13974E+00 -0.82457E-01 + 0.30404E-01 0.27744E-01 -0.30563E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.85232E-01 0.10688E-01 0.10285E+00 + -0.61745E-01 -0.13542E+00 0.17253E+00 + 0.16298E+00 0.10620E-01 -0.49103E-01 + -0.20954E+00 0.57707E-01 -0.13056E+00 + 0.22822E-01 -0.89969E-01 -0.34422E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38000E+01 0.00000E+00 0.00000E+00 + -0.49190E+00 0.35713E+01 0.15813E+01 + 0.23441E+01 0.13992E+01 -0.25542E+01 + -0.16917E+01 0.31464E+01 0.13261E+01 + 0.18439E+01 -0.35173E+00 0.31748E+01 + 0.33306E+01 0.32308E+00 -0.20736E+01 + -0.96147E+00 0.36958E+01 -0.34093E+00 + 0.79480E+00 0.11987E+00 0.37492E+01 + 0.35284E+01 -0.10414E+01 -0.21505E+00 + 0.89286E+00 0.32442E+01 -0.12859E+01 + -0.14036E+01 -0.51738E+00 -0.37024E+01 + 0.14206E+01 -0.34598E+01 -0.99792E+00 + 0.29611E+01 0.82483E-01 0.23788E+01 + -0.41738E+00 -0.26494E+01 0.29762E+01 + 0.33023E+01 -0.12399E+01 -0.14790E+01 + -0.26295E+01 -0.36714E+00 -0.29717E+01 + -0.37083E+01 -0.10103E+01 0.10147E+01 + 0.75996E+00 -0.39345E+01 0.37247E+00 + -0.34252E+01 -0.16630E+01 0.25851E+00 + -0.67681E-01 -0.15009E+01 0.38513E+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 + 0.31447E+00 0.20191E+00 -0.18376E+01 + 0.14539E+01 -0.27634E+00 0.14691E+01 + 0.27938E+01 -0.18311E+01 -0.15639E+00 + -0.17649E+01 -0.41446E+00 -0.73507E+00 + -0.19449E+01 -0.33698E+00 0.13112E+01 + 0.81152E+00 -0.34292E+01 0.12274E+01 + -0.29475E+00 0.84236E+00 -0.19001E+01 + -0.78578E+00 0.18641E+01 0.13639E+01 + 0.82823E-01 -0.17452E+01 0.94894E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.55978E+00 0.60334E+00 -0.11581E+01 + -0.78498E-01 0.12619E+01 0.26027E+00 + -0.50144E+00 -0.95489E+00 -0.77962E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.21026E+01 -0.16164E+01 -0.20620E+01 + -0.32902E+00 0.78976E+00 -0.11208E+01 + 0.47214E+00 0.41681E+00 0.12336E+01 + 0.69557E+00 -0.10063E+01 -0.73349E+00 + -0.86886E+00 -0.58312E+00 0.80258E+00 + 0.00000E+00 0.00000E+00 0.00000E+00