X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_MD_002.rst;fp=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_MD_002.rst;h=0000000000000000000000000000000000000000;hp=74360e5718be665a58bdd77859fb3d63be5dc5b2;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_002.rst b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_002.rst deleted file mode 100644 index 74360e5..0000000 --- a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_002.rst +++ /dev/null @@ -1,90 +0,0 @@ - 200000.000002666 41.7605616721996 -40.5400620777217 - 1.22049959447785 300.000000000000 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.11037E+00 0.41312E+00 0.42684E-01 - -0.53985E-01 -0.47047E+00 0.23562E-01 - 0.68825E-01 0.38729E+00 0.36698E-01 - -0.16879E+00 -0.31834E+00 -0.23332E+00 - -0.50360E-01 0.73838E-01 0.20039E+00 - 0.24714E+00 0.13026E+00 -0.25988E+00 - 0.46844E-01 0.24907E-01 0.23001E+00 - -0.25610E+00 -0.66808E-01 0.11927E+00 - -0.33095E-01 0.23234E+00 -0.61845E+00 - 0.74186E-01 -0.24508E+00 0.34391E+00 - -0.13154E-01 0.11047E+00 -0.11223E-01 - -0.10273E+00 -0.21162E+00 0.87153E-01 - 0.28707E+00 0.35442E-01 0.61941E-02 - -0.19816E+00 -0.10357E+00 0.24368E-01 - 0.23799E+00 0.96100E-01 0.11422E+00 - -0.15407E+00 -0.51165E-01 -0.22318E+00 - -0.47004E-01 0.43930E-03 0.28277E+00 - 0.21148E-01 0.25187E+00 -0.21904E+00 - 0.53386E-01 0.50418E-01 0.16434E-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 - -0.13990E+00 0.13667E-01 -0.16047E+00 - -0.65235E-01 -0.39892E-01 -0.14225E+00 - 0.63201E-01 0.21244E+00 -0.10946E+00 - 0.95282E-01 -0.30980E+00 -0.19139E+00 - 0.16035E+00 0.18384E+00 0.27465E-01 - -0.17422E-02 -0.23406E-01 -0.37180E-01 - 0.73942E-01 0.17521E-01 0.14070E+00 - -0.18348E+00 -0.35247E-01 0.10910E-01 - 0.56478E-02 -0.48701E-02 -0.21204E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.63877E-01 -0.14103E+00 0.11942E+00 - 0.12986E+00 0.12385E+00 0.65532E-01 - -0.17214E+00 -0.45190E-01 0.89414E-01 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.23204E+00 -0.34444E-01 0.45830E-02 - -0.65784E-01 -0.24186E-01 0.14526E-01 - 0.12309E+00 -0.19263E-01 -0.14483E+00 - 0.24904E-01 -0.18608E+00 0.21588E-01 - -0.12743E+00 -0.22751E+00 0.93679E-01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38605E+01 0.00000E+00 0.00000E+00 - 0.31433E+00 -0.36686E+01 0.74915E+00 - -0.32695E+01 -0.63071E+00 -0.18693E+01 - 0.78090E+00 -0.37310E+01 -0.20919E+00 - -0.10565E+01 -0.65229E+00 0.35652E+01 - -0.34277E+01 0.15264E+01 -0.59006E+00 - -0.45760E+00 -0.19390E+01 -0.32638E+01 - 0.13859E+01 -0.33048E+01 0.11789E+01 - -0.31255E+01 -0.71389E+00 0.20439E+01 - -0.64521E+00 -0.30708E+01 -0.20631E+01 - -0.12763E+01 0.19361E+01 -0.30015E+01 - -0.37414E-01 0.37843E+01 -0.12558E+00 - -0.30127E+01 0.75507E+00 0.22067E+01 - 0.50508E+00 0.37546E+01 -0.10677E+00 - -0.89570E+00 0.25670E+01 -0.26764E+01 - 0.35950E+01 0.53781E+00 -0.10207E+01 - 0.23136E+01 -0.15356E+01 -0.26450E+01 - 0.75633E+00 -0.36633E+01 0.19055E+00 - 0.37496E+01 -0.69279E+00 -0.58975E+00 - -0.73993E+00 -0.35667E+01 -0.12981E+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 - 0.66709E+00 0.15187E+01 -0.40564E+00 - 0.18860E+01 0.30983E+00 -0.96139E-01 - -0.26927E+00 -0.27575E+00 -0.24106E+01 - 0.13956E+01 -0.81669E+00 -0.70347E+00 - 0.13174E+01 0.12857E+01 0.12897E+01 - -0.21001E+01 -0.99345E-01 0.15593E+01 - 0.20287E+00 0.13350E+01 -0.13746E+01 - -0.17754E+00 0.97297E+00 0.23188E+01 - -0.13807E+01 -0.15285E+00 0.10599E+01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.43779E+00 -0.16206E+00 -0.12864E+01 - 0.66107E-01 -0.68182E+00 0.94863E+00 - 0.10738E+01 0.18423E+00 0.54048E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.17268E+01 -0.12644E+00 0.24241E+01 - 0.94474E+00 0.91921E+00 0.42147E+00 - -0.11870E+01 -0.95253E-01 -0.57466E+00 - 0.22771E+00 -0.10067E-01 0.13825E+01 - 0.60717E-01 -0.60315E+00 0.10099E+01 - 0.00000E+00 0.00000E+00 0.00000E+00