X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FLangevin%2Fff_gab%2F1L2Y_MD_004.rst;fp=examples%2Funres%2Fnew%2FMD%2FLangevin%2Fff_gab%2F1L2Y_MD_004.rst;h=648a39e89c8bce24599cb25ac9f5c54a808a70dd;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_004.rst b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_004.rst new file mode 100644 index 0000000..648a39e --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_004.rst @@ -0,0 +1,90 @@ + 200000.000002666 32.4441468421737 -48.7902540724328 + -16.3461072302591 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.36307E-01 0.38335E+00 -0.57601E-04 + -0.27326E+00 0.18540E+00 0.45551E-01 + 0.24620E+00 -0.26949E+00 -0.86508E-02 + -0.81899E-01 0.33247E-01 -0.27111E+00 + 0.23015E+00 -0.65137E-01 0.34464E+00 + -0.29960E+00 0.18938E+00 0.96934E-01 + 0.31934E-01 -0.71144E-01 -0.20615E+00 + 0.13162E+00 -0.18178E+00 0.18160E+00 + -0.12057E+00 0.18773E+00 0.45925E-01 + -0.50154E-01 0.65117E-01 -0.20320E+00 + -0.17635E-01 -0.17872E+00 0.82683E-01 + 0.22320E-01 0.29541E-01 0.13230E+00 + 0.15306E+00 -0.11951E+00 -0.28068E+00 + -0.47281E-01 0.24341E+00 0.12366E+00 + 0.52209E-01 -0.16038E+00 0.50048E-02 + -0.48221E-02 0.12960E+00 0.34000E-01 + -0.10043E-01 -0.83336E-01 -0.24247E+00 + -0.12099E+00 -0.16126E+00 0.63451E-01 + 0.19070E+00 0.22565E-01 0.19720E+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 + 0.41237E-01 0.21890E+00 0.74337E-01 + -0.10556E+00 -0.14323E+00 0.80054E-02 + 0.99777E-01 -0.21900E+00 -0.66168E-01 + -0.87021E-01 -0.20645E-01 -0.24645E-01 + -0.30231E-03 -0.54701E-01 0.29069E+00 + -0.16896E+00 0.73147E-01 -0.45242E-01 + 0.16971E-01 -0.16454E+00 0.42828E-01 + 0.12212E+00 -0.25680E+00 0.15068E-01 + -0.91105E-01 0.79554E-01 0.11173E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.50145E-01 -0.29131E-01 0.41819E-01 + 0.14612E+00 -0.83789E-01 -0.15258E+00 + -0.24312E+00 0.15527E+00 0.15808E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.24353E-01 0.40799E-01 -0.85959E-01 + -0.99143E-01 0.79237E-01 -0.11194E+00 + -0.43756E-02 -0.98850E-02 0.22778E+00 + 0.25210E+00 0.11308E+00 0.56026E-01 + -0.11818E+00 0.85948E-01 0.86298E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38000E+01 0.00000E+00 0.00000E+00 + 0.32204E+00 0.27263E+01 0.26876E+01 + -0.22681E+01 -0.54789E+00 0.30535E+01 + -0.26299E+00 0.17573E+01 0.33218E+01 + -0.28016E+01 -0.23053E+01 0.10246E+01 + 0.22294E+01 -0.28793E+01 -0.11476E+01 + 0.25686E+01 0.13927E+01 0.23573E+01 + -0.24620E+01 -0.33460E+00 0.28667E+01 + 0.44716E+00 -0.38720E+01 0.12265E+00 + 0.33293E+01 0.39797E+00 0.18738E+01 + 0.22147E+01 0.30355E+01 -0.45330E+00 + 0.21251E+01 0.47416E+00 -0.31581E+01 + 0.77618E+00 -0.37224E+01 -0.43715E+00 + -0.33556E+01 -0.11448E+01 -0.13856E+01 + -0.60598E-01 -0.21697E+01 -0.31209E+01 + -0.23208E+00 0.28073E+01 -0.24568E+01 + 0.15552E+01 0.33814E+01 -0.73612E+00 + 0.13868E+00 0.25205E+01 0.28044E+01 + -0.15560E+00 0.35522E+01 -0.14020E+01 + 0.46376E+00 0.16589E+01 0.33234E+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 + 0.96338E+00 -0.94670E+00 -0.99267E+00 + 0.62914E+00 0.10671E+01 -0.14188E+01 + -0.10649E+00 -0.23513E+01 -0.91635E+00 + -0.29263E+00 0.18050E+01 0.15549E+00 + -0.21652E+01 0.54158E+00 -0.21571E+00 + 0.76649E+00 -0.23896E+01 -0.51173E+00 + 0.13479E+01 0.13235E+01 0.29914E+00 + -0.20251E+01 0.12864E+01 0.96167E+00 + -0.86156E+00 -0.71444E+00 -0.11999E+01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.79103E+00 0.60438E+00 0.90931E+00 + 0.44440E+00 -0.92827E+00 -0.42699E+00 + -0.65428E+00 0.84743E+00 -0.42421E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.11660E+01 0.23785E+01 0.14980E+01 + -0.10606E+01 0.98420E-01 -0.81244E+00 + 0.19376E+00 -0.10949E+01 0.78926E+00 + -0.13840E+01 0.25677E-01 -0.11857E+00 + -0.12828E-01 -0.69006E+00 0.94608E+00 + 0.00000E+00 0.00000E+00 0.00000E+00