X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro_002.rst;h=ae2fc17b3bbee318ec24b55584a68f5546068438;hb=d5f5162b182a8b2f7a40d50b6877beb2a52297bc;hp=7fc8ae3678d41dfa7e4acd014871bc581bfa0d2b;hpb=0159dffb0c6ab8021f45dc01794d77b091499a4d;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst index 7fc8ae3..ae2fc17 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst @@ -1,90 +1,90 @@ - 100000.000001333 1279.66290203620 523.985243561400 - 1803.64814559760 300.000000000000 + 10000.0000001719 440.067014785372 292.798901270546 + 732.865916055918 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.11826E+01 -0.31791E+00 0.13344E+01 - 0.53449E+00 0.12622E+00 -0.17194E+01 - -0.79993E+00 -0.14195E+01 0.12995E+00 - 0.26373E+01 0.16332E+01 0.43299E+00 - -0.16913E+01 -0.89537E-01 -0.22025E-01 - 0.16527E+01 -0.19787E+00 0.72022E+00 - -0.12677E+01 0.30344E+00 0.73788E+00 - -0.15179E+01 -0.65261E+00 -0.11772E+01 - 0.34091E-01 0.34274E+00 0.96003E+00 - 0.80298E+00 0.90429E-01 -0.14406E+01 - -0.31465E+00 -0.17707E-01 0.95677E+00 - 0.17398E+01 -0.96132E+00 -0.22691E+01 - -0.38089E+00 -0.41638E+00 0.22218E+01 - -0.59131E+00 0.19178E+01 0.82022E-01 - -0.46238E+00 -0.14932E+01 -0.73003E+00 - 0.14596E+00 0.59124E-01 0.10167E+01 - 0.67062E+00 0.14481E+01 -0.13663E+01 - -0.44345E-01 -0.17414E+01 0.39154E+00 - -0.40855E+00 0.27015E+00 0.69940E+00 + -0.16031E+00 0.13166E+01 -0.51353E+00 + 0.20126E+00 -0.86636E+00 -0.21134E+00 + -0.89588E+00 0.20164E+00 0.62358E+00 + 0.65079E+00 0.64634E+00 0.38197E+00 + -0.11861E-01 -0.88177E+00 -0.10626E+01 + -0.52365E-01 0.28729E+00 0.30215E+00 + -0.84242E-01 -0.28133E+00 0.17920E+00 + 0.72137E+00 -0.57145E+00 -0.97722E+00 + -0.53691E+00 0.96296E+00 0.17254E+01 + -0.45922E+00 -0.25955E-01 -0.11486E+01 + 0.11681E+01 -0.36303E+00 0.12074E+01 + -0.14515E+01 -0.58012E+00 -0.66238E+00 + 0.12107E+01 0.10521E+01 -0.27649E+00 + -0.32089E+00 -0.49428E+00 0.16956E-01 + 0.17005E+00 0.11043E+00 0.81406E-01 + -0.53298E+00 0.59363E-01 -0.36773E+00 + 0.41100E-01 -0.14649E+00 0.31590E+00 + -0.40261E+00 -0.47997E+00 0.32800E+00 + -0.46646E-01 0.21679E+00 -0.37963E-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 - 0.60999E+00 -0.97340E+00 0.65482E+00 - 0.98469E+00 -0.15511E+00 -0.32427E+00 - 0.25229E+00 -0.99105E-01 0.21939E+00 - 0.37472E+00 0.20601E+00 0.44604E+00 - -0.19212E+01 0.22244E+00 0.70072E+00 - 0.11495E+00 -0.67930E-01 0.86383E+00 - -0.17582E+01 0.58923E-01 -0.21640E+00 - -0.43821E+00 -0.12304E+00 -0.49132E+00 - -0.37390E+00 0.36232E-02 -0.23167E+00 + -0.99849E-01 0.29100E+00 -0.68233E+00 + -0.73208E+00 -0.48197E+00 0.78218E-01 + -0.48261E+00 -0.57893E+00 0.53038E+00 + 0.47394E+00 -0.76052E+00 -0.17739E+00 + 0.14707E+00 -0.88204E+00 -0.32099E+00 + -0.10570E+00 0.46004E-01 0.55757E-01 + 0.21374E+00 -0.14540E-01 0.44776E+00 + 0.20561E-01 -0.13933E+00 -0.18671E+00 + -0.60292E+00 -0.63620E+00 0.66475E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.73669E+00 -0.58057E+00 0.30567E+00 - -0.40050E+00 0.18997E+00 0.49992E+00 - -0.50214E+00 0.17920E+01 -0.44058E+00 + -0.82586E+00 -0.18525E+00 -0.53919E+00 + 0.42211E+00 0.59503E+00 0.33343E+00 + 0.74122E-02 -0.45590E+00 0.39132E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.97740E+00 0.13455E+00 -0.49374E+00 - -0.14344E+00 0.41001E+00 -0.10732E+01 - -0.22047E+00 -0.73405E+00 0.84277E+00 - -0.56749E+00 0.11796E+01 -0.22366E+00 - -0.11214E+01 -0.55340E+00 -0.48586E+00 + 0.23996E-01 -0.13786E+00 0.19455E+00 + 0.36331E+00 0.28831E+00 -0.33587E-01 + 0.16615E+00 0.31335E+00 -0.10024E+00 + 0.12712E+00 0.67565E+00 -0.13925E-01 + 0.54465E+00 0.19078E+00 -0.52559E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.17736E+01 -0.23987E+01 -0.26611E+01 - 0.84638E+00 -0.31569E+01 -0.19670E+01 - 0.25229E+01 0.24943E+01 -0.15207E+01 - 0.30020E+01 -0.15931E+01 -0.21453E+01 - 0.35576E+01 -0.20005E+01 -0.47263E+00 - 0.36152E+01 0.43113E+00 0.15597E+01 - 0.31571E+01 -0.93709E+00 -0.15028E+01 - 0.11354E+01 0.55407E+00 0.38410E+01 - -0.24053E+01 0.27172E+01 0.73680E-01 - -0.12706E+00 -0.15162E+00 0.41337E+01 - 0.28842E+00 0.36259E+01 0.91445E-01 - -0.37367E+01 0.45073E+00 -0.12447E+01 - -0.32434E+01 0.80534E+00 0.17917E+01 - -0.27165E+01 0.50381E+00 0.28206E+01 - -0.85891E+00 0.31897E+01 -0.18054E+01 - 0.34530E+00 0.35816E+01 0.15967E+01 - -0.38103E+01 0.72309E+00 0.36792E+00 - 0.91951E+00 0.38494E+01 0.38159E+00 - -0.12680E+01 0.12184E+01 -0.30653E+01 - 0.38000E+01 -0.25738E-29 -0.46537E-14 + 0.38605E+01 0.00000E+00 0.00000E+00 + -0.13989E+01 -0.48367E+00 0.32139E+01 + -0.21955E+01 -0.30184E+01 0.75742E+00 + -0.15559E+01 0.95378E+00 0.33823E+01 + -0.26490E+01 0.20994E+01 0.13774E+01 + -0.15780E+01 -0.54209E+00 0.36287E+01 + -0.35965E+01 -0.51117E+00 0.69346E+00 + -0.27538E+01 0.56322E+00 0.26349E+01 + -0.34093E+01 -0.17768E+01 0.32390E-02 + -0.36913E+01 0.37446E-01 0.91625E+00 + -0.16404E+01 0.33913E+01 0.63964E+00 + -0.18424E+01 0.28243E+01 0.16682E+01 + -0.26755E+01 -0.15844E+01 0.20454E+01 + -0.27790E+01 -0.22349E+01 -0.15921E+01 + 0.25234E+01 -0.22504E+01 -0.14570E+01 + -0.23064E+01 -0.23904E+01 0.18744E+01 + 0.27571E+01 -0.19187E+01 0.38758E+00 + -0.22605E+00 -0.16431E+01 -0.32492E+01 + 0.27719E+01 -0.24290E-01 -0.23518E+01 + 0.15139E+00 0.28304E+00 -0.37368E+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 - -0.12753E+01 -0.67466E+00 0.14234E+01 - -0.17003E+01 0.96637E+00 0.37715E+00 - -0.78694E+00 -0.15778E+01 -0.17335E+01 - 0.11384E+01 0.14979E+01 -0.43283E-02 - -0.18123E+00 0.14257E+01 -0.16435E+01 - 0.25017E+00 0.22039E+01 0.11463E+01 - -0.77402E+00 -0.10244E+01 0.19421E+01 - 0.12060E+01 -0.22282E+01 0.13801E+01 - -0.11815E+01 0.69959E-01 0.15417E+01 + 0.74256E+00 0.15153E+01 -0.10251E-01 + 0.91815E+00 0.13424E+01 0.85266E+00 + -0.29390E-01 -0.27354E+01 -0.28116E+00 + 0.12882E+01 0.32980E+00 0.67279E+00 + 0.38086E+00 0.17456E+01 -0.13256E+01 + -0.42808E+00 0.26338E+01 0.23458E+00 + -0.13863E+01 -0.13537E+01 -0.11816E+01 + 0.72401E+00 -0.17294E+01 0.15372E+01 + 0.64169E+00 0.12676E+01 0.82250E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14035E+01 0.46240E+00 -0.71661E+00 - 0.67531E+00 0.78149E+00 -0.49179E+00 - -0.10040E+01 0.21213E+00 -0.77420E+00 + -0.18182E+00 0.68832E+00 0.13179E+01 + -0.87927E+00 0.45235E+00 0.27961E+00 + 0.74367E+00 0.30985E+00 -0.54327E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.40498E+00 0.11996E+01 -0.30240E+01 - 0.17725E+00 -0.88694E+00 0.10281E+01 - -0.11212E+01 0.90345E+00 0.33012E+00 - -0.85195E+00 0.12233E+01 -0.18194E+00 - 0.36347E+00 0.14170E-01 -0.11187E+01 + -0.51652E+00 -0.14351E+00 0.30605E+01 + 0.26708E+00 -0.10986E+01 0.30318E+00 + -0.54782E+00 0.12657E+01 -0.38590E+00 + 0.18815E-01 -0.14913E+01 -0.15774E-01 + -0.48200E-01 0.89054E+00 -0.72221E+00 0.00000E+00 0.00000E+00 0.00000E+00