X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_002.rst;h=cf605430490bd9b3bb5d58e56ee0968f8d59c9c2;hb=6167581cc7c0c42fe1515b9ecf7e19cc8466b727;hp=74360e5718be665a58bdd77859fb3d63be5dc5b2;hpb=3d715fcd9a4c5ccea28a8e33a8e150be82aa0cec;p=unres.git diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_002.rst b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_002.rst index 74360e5..cf60543 100644 --- a/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_002.rst +++ b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_002.rst @@ -1,90 +1,90 @@ - 200000.000002666 41.7605616721996 -40.5400620777217 - 1.22049959447785 300.000000000000 + 200000.000002666 35.1313855235754 -27.0339059274564 + 8.09747959611900 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 + -0.14117E-01 0.38012E+00 -0.42072E-01 + -0.17959E+00 -0.35566E+00 -0.11814E-01 + 0.22386E+00 0.17003E+00 -0.51252E-01 + -0.20080E+00 -0.13463E+00 -0.70534E-01 + -0.76923E-01 0.42387E-01 0.82766E-01 + 0.26454E+00 0.19091E+00 0.41886E-02 + -0.12536E+00 -0.10229E+00 -0.48175E-01 + 0.47366E-01 0.36080E-01 0.76252E-01 + -0.57888E-01 0.91060E-01 -0.30502E+00 + -0.13818E+00 -0.30428E-01 -0.61974E-01 + 0.15048E+00 -0.95646E-01 0.35213E+00 + -0.20847E+00 -0.33427E-01 -0.21253E+00 + 0.19638E+00 -0.20362E-01 -0.43396E-01 + 0.19559E-01 -0.11549E+00 0.14287E+00 + 0.79974E-01 0.99564E-01 0.99036E-01 + -0.14947E+00 -0.54630E-01 -0.40268E-01 + -0.15978E+00 -0.72315E-01 0.36482E-01 + 0.27201E+00 0.45998E+00 -0.10325E+00 + -0.22463E+00 -0.34296E+00 0.83886E-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 + -0.14765E+00 0.73827E-01 -0.29289E+00 + -0.90765E-01 -0.33399E-01 -0.16052E+00 + 0.10032E+00 0.17920E+00 -0.84357E-01 + 0.20333E-01 -0.19871E+00 -0.98097E-01 + 0.15055E+00 0.13346E+00 -0.27752E-01 + -0.37407E-02 -0.14504E-02 0.37663E-01 + 0.35036E-01 -0.85096E-01 -0.10541E+00 + -0.42797E-01 -0.15584E-02 0.26479E-01 + -0.13339E+00 -0.52270E-01 -0.65460E-01 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 + -0.14191E+00 -0.31928E-01 -0.55881E-01 + 0.16731E+00 0.69891E-01 0.16076E+00 + -0.32956E-01 -0.37939E-02 0.21141E+00 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 + -0.23445E+00 0.30429E-01 -0.96558E-02 + -0.63943E-02 -0.39119E-02 -0.12437E+00 + 0.19730E+00 0.21200E-01 0.14135E-02 + -0.85830E-01 -0.29310E+00 0.82922E-01 + -0.32011E-01 -0.83134E-01 0.14107E+00 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 + 0.13344E-01 0.25001E+01 -0.29072E+01 + -0.30509E+01 0.18335E+01 0.12954E+01 + 0.60713E+00 0.29245E+01 -0.23126E+01 + -0.47846E+00 -0.23694E+01 -0.29953E+01 + -0.35762E+01 -0.79722E+00 0.98843E+00 + -0.52252E+00 0.36732E+01 0.71147E+00 + 0.21216E+01 0.12895E+01 -0.28514E+01 + -0.28811E+01 -0.67836E+00 -0.24609E+01 + -0.22383E+01 0.31034E+01 -0.63220E+00 + -0.14702E+01 -0.32251E+00 0.34953E+01 + 0.10721E+01 0.14957E+01 0.33413E+01 + 0.32447E+01 0.13478E+01 0.14366E+01 + -0.13664E+01 0.20187E+01 0.29077E+01 + 0.12058E+01 -0.31421E+01 0.17356E+01 + -0.31952E+01 -0.20296E+01 -0.34397E+00 + 0.68539E+00 -0.37676E+01 -0.31763E+00 + -0.11630E+01 -0.19599E+01 -0.29479E+01 + -0.28417E+00 -0.35173E+01 0.12995E+01 + 0.19281E+00 -0.14182E+01 -0.35506E+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 + 0.72061E+00 -0.76973E+00 0.13351E+01 + 0.15961E+01 -0.85948E+00 -0.60283E+00 + -0.21649E+01 -0.17332E+00 0.11693E+01 + 0.13458E+01 0.10624E+01 0.24319E+00 + 0.12863E+01 0.12038E+01 -0.14096E+01 + -0.15204E+01 -0.15778E+01 -0.14533E+01 + 0.36095E+00 0.11633E+01 0.16083E+01 + -0.22893E+00 0.19413E+01 -0.16027E+01 + -0.25319E+00 -0.16749E+01 -0.17199E+00 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 + -0.19713E+00 -0.12979E+01 0.49194E+00 + 0.51456E+00 0.62617E+00 -0.80850E+00 + -0.10153E+01 -0.23680E+00 0.43613E+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 + -0.14127E+01 -0.75061E+00 0.25554E+01 + -0.10836E+01 -0.16304E+00 0.81589E+00 + 0.12094E+01 -0.30681E+00 -0.66184E+00 + -0.19664E+00 0.37558E+00 0.12975E+01 + -0.87904E-01 -0.10954E+01 -0.33951E+00 0.00000E+00 0.00000E+00 0.00000E+00