X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_MD_004.rst;fp=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_MD_004.rst;h=3977c83f1f487071af1ca21476cfca3ca799c2e2;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/outputs/1L2Y_MD_004.rst b/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/outputs/1L2Y_MD_004.rst new file mode 100644 index 0000000..3977c83 --- /dev/null +++ b/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/outputs/1L2Y_MD_004.rst @@ -0,0 +1,90 @@ + 200000.000002666 36.1326746754539 -22.4734399427764 + 13.6592347326775 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.14635E+00 0.18515E+00 0.14961E+00 + -0.71789E-01 -0.15141E+00 0.21883E-01 + 0.92733E-02 0.14409E+00 -0.14668E-01 + 0.20616E+00 -0.12833E+00 -0.75541E-01 + -0.14610E+00 0.13749E+00 -0.31320E-01 + -0.16689E+00 0.14193E+00 -0.20909E-01 + 0.36590E+00 -0.18044E+00 -0.33980E-01 + 0.72146E-02 -0.11095E+00 0.32367E+00 + -0.28736E+00 0.23135E+00 -0.49316E+00 + 0.37132E+00 -0.15954E+00 0.32079E+00 + -0.45850E+00 0.24324E-01 -0.24012E+00 + 0.37511E+00 -0.16109E+00 0.11783E+00 + -0.92461E-01 0.30213E-01 0.48845E-01 + 0.39514E-01 0.11239E+00 0.14781E+00 + -0.26327E+00 -0.22597E+00 -0.27508E+00 + 0.36531E+00 0.12777E+00 0.29070E+00 + -0.28533E+00 0.10250E+00 -0.24428E+00 + 0.10724E+00 0.27793E-02 -0.17056E+00 + -0.19339E+00 -0.17054E+00 0.51355E+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 + -0.10629E+00 -0.28479E-01 0.31522E-01 + 0.62902E-01 0.15183E-01 -0.16819E+00 + 0.22756E+00 0.59529E-01 -0.15984E+00 + 0.13188E+00 0.24605E-01 -0.12964E+00 + -0.18661E+00 0.16201E+00 -0.11665E+00 + 0.87169E-01 0.16943E-01 -0.83071E-02 + 0.26701E+00 -0.26636E+00 0.49353E-01 + -0.15123E+00 -0.13287E+00 -0.63891E-01 + -0.10757E-01 -0.14260E-02 -0.29008E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.19244E+00 0.43875E-01 0.10033E+00 + -0.33429E-01 0.10841E+00 0.12917E+00 + -0.14511E+00 0.10197E+00 0.76312E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.11536E+00 0.23443E+00 -0.36934E-01 + -0.21450E+00 0.20158E+00 -0.79879E-01 + -0.58539E-02 0.42196E-01 0.23856E-01 + -0.24363E-03 -0.26298E-03 0.50914E-01 + 0.18764E+00 0.26112E+00 -0.24183E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.23141E+01 0.29357E+01 0.21802E+00 + 0.30142E+01 -0.14456E+01 -0.15575E+01 + -0.22925E+01 0.10915E+01 -0.32816E+01 + 0.17939E+01 -0.21318E+01 -0.24848E+01 + 0.59294E-01 0.29876E+01 -0.22648E+01 + 0.22814E+01 0.14594E+01 0.25352E+01 + 0.21357E+01 -0.27716E+01 -0.20300E+01 + -0.16941E+00 0.29502E+01 -0.26799E+01 + 0.36858E+01 0.17317E+00 0.46603E+00 + -0.37219E+00 -0.68016E+00 0.38349E+01 + -0.17503E+01 0.31840E+01 0.11766E+01 + 0.13539E+01 0.22477E+01 -0.29210E+01 + -0.37637E+01 -0.17419E+00 -0.12895E+01 + 0.75206E+00 0.34378E+01 -0.82118E+00 + 0.20889E+00 0.31423E+00 0.39565E+01 + -0.14999E+01 -0.28719E+01 0.19695E+01 + -0.34787E+01 0.10581E+01 0.66058E+00 + -0.70334E+00 -0.20764E+01 0.30411E+01 + -0.33410E+01 -0.48762E+00 0.17393E+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 + 0.87439E+00 -0.34566E-01 -0.18759E+01 + 0.57744E+00 0.20642E+01 -0.19810E-01 + 0.11405E+00 -0.32494E+01 0.43133E+00 + -0.55766E+00 0.17741E+01 -0.82765E+00 + -0.17420E+01 -0.14049E+01 -0.98210E+00 + -0.35325E+01 -0.20171E+00 -0.43341E+00 + -0.27663E+00 0.11462E+01 0.17517E+01 + -0.11559E+01 -0.13992E+01 -0.24296E+01 + -0.97853E+00 0.12155E+01 0.13570E+01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.61263E+00 -0.40877E+00 0.12458E+01 + 0.10005E+01 -0.25415E+00 -0.72580E+00 + -0.58579E+00 0.10262E+00 0.12300E+01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.33119E+01 0.60847E+00 -0.44978E+00 + 0.78764E+00 0.62008E+00 0.97378E+00 + -0.21972E+00 -0.10381E+01 -0.91933E+00 + 0.11845E+01 0.72753E+00 0.31756E+00 + 0.15681E+00 0.88417E+00 0.98475E+00 + 0.00000E+00 0.00000E+00 0.00000E+00