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_005.rst;fp=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_005.rst;h=82b83fadcb3678cf186fc4da7c3671f37f6ea3ba;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_005.rst b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_005.rst new file mode 100644 index 0000000..82b83fa --- /dev/null +++ b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_005.rst @@ -0,0 +1,90 @@ + 200000.000002666 25.9914026619960 -32.4931611898215 + -6.50175852782549 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.55454E-01 0.26445E+00 -0.10954E+00 + 0.17841E-02 -0.92503E-01 -0.26326E+00 + -0.17683E+00 0.86242E-01 0.13337E+00 + 0.40293E-01 -0.76465E-01 0.12761E+00 + -0.57549E-01 -0.25482E-01 0.35670E-01 + 0.85134E-01 0.83196E-01 -0.19435E+00 + -0.39286E-02 -0.20224E+00 0.83475E-01 + -0.58196E-02 0.22865E+00 0.50988E-01 + 0.59832E-02 -0.10590E+00 -0.20490E-01 + -0.11526E+00 -0.63504E-01 0.24585E-01 + -0.30749E-01 0.11769E+00 0.51090E-01 + 0.18217E+00 -0.22082E+00 -0.48967E-01 + -0.10422E+00 0.22014E+00 -0.11427E+00 + 0.26721E-01 -0.53079E-01 0.13695E+00 + -0.19754E-01 0.74400E-02 0.42304E-01 + 0.12418E+00 -0.30216E-02 -0.25838E-01 + -0.12784E+00 -0.10516E+00 -0.65447E-01 + 0.12197E+00 0.58793E-01 0.18183E+00 + -0.40995E+00 -0.79053E-02 -0.23174E+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 + -0.10418E+00 0.25041E-01 -0.92124E-01 + -0.24712E+00 0.26521E-01 -0.15647E+00 + -0.22738E+00 -0.28762E-01 0.23981E+00 + -0.10927E+00 -0.58189E-01 0.16332E+00 + -0.13350E+00 -0.43170E-01 -0.15780E+00 + 0.49595E-01 0.37689E-01 -0.94947E-02 + -0.10665E+00 -0.24570E-01 0.10193E+00 + -0.12591E+00 0.15309E+00 -0.15624E-01 + 0.11953E-01 -0.36436E-01 -0.96409E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.18004E+00 -0.20057E-01 -0.34572E-01 + 0.61945E-01 0.14221E+00 -0.63546E-01 + -0.23759E+00 -0.18001E+00 0.26659E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.11713E+00 -0.29335E-02 -0.13298E+00 + -0.44209E-01 0.23060E-01 -0.47619E-01 + -0.32347E-01 -0.54853E-01 -0.14518E+00 + -0.24003E+00 0.82918E-01 -0.11361E+00 + 0.21393E+00 0.57552E-01 -0.29366E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.30737E+00 0.30094E+01 0.22836E+01 + -0.29681E+01 -0.12985E+01 0.20136E+01 + 0.66059E+00 0.26687E+01 0.25876E+01 + -0.92071E+00 0.27325E+01 -0.24592E+01 + -0.25253E+01 -0.23921E+01 -0.15853E+01 + -0.16943E+01 -0.72064E+00 0.33117E+01 + -0.52670E+00 0.36275E+01 0.82319E+00 + -0.21117E+01 0.47920E+00 -0.31406E+01 + -0.34827E+01 0.11737E+01 0.56181E+00 + -0.73498E+00 -0.31689E+01 0.18259E+01 + 0.83276E+00 -0.16494E+01 0.34004E+01 + 0.32546E+01 -0.54643E+00 0.18835E+01 + -0.85667E+00 -0.19711E+01 0.31327E+01 + 0.29042E+01 -0.12723E+01 0.20690E+01 + 0.37317E+01 0.69999E+00 -0.26459E+00 + 0.17493E+01 0.90048E+00 -0.32355E+01 + 0.17416E+01 -0.27542E+01 -0.19217E+01 + 0.34031E+01 0.15771E+01 0.80199E-01 + 0.10962E+01 -0.14371E+01 -0.33640E+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 + -0.49991E+00 -0.60236E+00 -0.15020E+01 + -0.13547E+01 0.12851E+01 -0.56360E+00 + 0.14365E+01 -0.15245E+01 0.13121E+01 + 0.10329E+01 -0.12880E+00 0.14379E+01 + -0.92759E+00 0.16240E+01 -0.12322E+01 + -0.13685E+01 -0.53446E+00 -0.21417E+01 + 0.56563E+00 -0.78680E+00 0.16685E+01 + 0.16821E+01 0.19791E+01 0.35876E+00 + -0.18026E+00 -0.16632E+01 -0.28996E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.44853E+00 -0.10514E+01 -0.73397E+00 + -0.23827E+00 -0.96232E+00 -0.49788E+00 + -0.77978E+00 -0.80179E+00 -0.71934E-02 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.11377E+01 -0.88095E+00 0.26443E+01 + -0.57662E-01 0.13494E+01 0.45116E+00 + -0.95348E+00 0.19716E+00 -0.95287E+00 + 0.35052E+00 -0.84647E+00 0.10264E+01 + -0.30747E+00 -0.87392E+00 0.56225E+00 + 0.00000E+00 0.00000E+00 0.00000E+00