X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_gab%2F1L2Y_micro_000.rst;h=7a7e26eaad5aa74b44c2f91fbdd1b964242da852;hb=d5f5162b182a8b2f7a40d50b6877beb2a52297bc;hp=a12a7fadea7f1c2e7d0a4cb6b635b0d00fa6b788;hpb=0159dffb0c6ab8021f45dc01794d77b091499a4d;p=unres.git diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst index a12a7fa..7a7e26e 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 1095.81999395284 515.558952764210 - 1611.37894671705 300.000000000000 + 9999.45890642184 432.828361804609 307.285536193476 + 740.113897998086 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14046E+01 0.10094E+01 0.21023E+01 - -0.95603E+00 -0.32822E+00 0.63181E+00 - 0.82677E-01 -0.39263E+00 -0.70338E+00 - 0.97904E+00 0.92956E+00 0.41891E+00 - -0.17541E+01 -0.51254E+00 -0.20112E-01 - 0.18310E+01 0.14360E+01 -0.39969E+00 - -0.17843E+01 -0.18518E+01 -0.22271E+00 - 0.16669E+01 0.56646E+00 0.92601E+00 - -0.18295E+00 0.14231E-01 -0.25960E+00 - -0.55123E+00 -0.47990E+00 -0.95648E-01 - -0.23424E+00 0.37690E+00 -0.83963E+00 - 0.13569E+01 -0.57667E+00 0.15110E+00 - -0.13430E+01 0.98167E+00 0.52519E+00 - -0.17705E+00 -0.28688E+00 0.59284E+00 - 0.98661E+00 -0.11415E-01 -0.46546E+00 - -0.38119E+00 -0.69867E+00 0.39152E+00 - 0.30156E+00 0.44235E+00 -0.18211E+01 - 0.14074E+01 -0.19986E+00 0.18461E+01 - -0.40669E+01 0.43800E+00 -0.60123E+00 + -0.11564E-01 -0.72509E+00 0.10874E+01 + 0.29613E+00 -0.38233E+00 -0.87530E+00 + -0.29484E+00 0.64613E+00 0.39095E+00 + -0.16292E+00 0.16776E+00 -0.77541E-01 + 0.62818E+00 0.43865E+00 -0.13943E+00 + 0.19897E+00 -0.11313E+01 0.16600E+00 + -0.50203E+00 0.49455E+00 -0.32191E-01 + -0.11504E-01 -0.37592E+00 0.48143E+00 + -0.18180E+00 0.87390E+00 -0.74434E+00 + 0.24295E-01 0.76055E-01 0.34813E+00 + 0.40850E+00 -0.64637E-01 0.14533E+00 + -0.73631E-01 -0.10352E+01 0.22609E+00 + -0.72872E+00 0.56709E+00 -0.21188E+00 + 0.35395E+00 -0.18263E+00 -0.20444E+00 + 0.57149E-01 0.64297E+00 0.10487E+00 + -0.14574E+00 -0.60620E+00 -0.17398E+00 + 0.15319E+00 0.12162E+00 -0.12296E+01 + -0.14842E+00 0.71147E-01 0.13240E+01 + -0.32048E+00 -0.54388E+00 -0.15813E-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 - 0.54301E+00 -0.45900E+00 0.15098E+01 - -0.59453E+00 -0.32116E+00 -0.66879E+00 - 0.68158E+00 0.42874E+00 -0.10224E+01 - 0.50947E+00 0.73555E+00 0.28239E+00 - 0.18641E+00 -0.92877E+00 -0.10676E+01 - 0.15793E+01 -0.36749E+00 -0.54202E+00 - -0.22119E+00 -0.16474E+01 -0.68441E-01 - 0.93966E+00 0.22004E+00 0.54721E-01 - 0.73324E+00 0.41127E-01 -0.76941E+00 + -0.93354E-01 0.18131E-02 0.84488E+00 + -0.25007E+00 0.42992E+00 -0.49016E+00 + 0.24079E+00 0.55832E+00 -0.21832E+00 + -0.10311E+00 0.19927E+00 -0.36530E+00 + -0.35936E+00 -0.15176E+00 -0.49700E-01 + -0.40692E+00 0.56053E-01 -0.19791E+00 + -0.55422E+00 0.65962E+00 0.16803E+00 + 0.14473E+00 0.26223E+00 0.31762E-01 + -0.40049E+00 0.40337E+00 0.11537E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.28921E-01 0.65022E+00 -0.77451E-01 - -0.60253E+00 0.21480E+00 -0.11055E+01 - -0.33901E+00 -0.81098E+00 -0.68459E+00 + -0.18877E+00 -0.37984E+00 0.33713E+00 + -0.72382E-01 0.97433E+00 -0.69893E+00 + -0.21621E+00 -0.17340E+00 0.68149E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.73030E+00 0.82832E-01 -0.34862E+00 - 0.45298E+00 -0.40724E-02 -0.56627E+00 - -0.62050E+00 0.11440E-01 0.61695E+00 - -0.91234E+00 -0.14382E+00 -0.29188E+00 - 0.18233E+01 -0.15776E+01 -0.31128E+00 + -0.23619E+00 -0.72800E+00 -0.12659E+00 + 0.40217E+00 -0.24125E+00 -0.24942E+00 + -0.47224E+00 0.13364E+00 0.67455E+00 + 0.58026E-01 0.15494E+00 0.26036E+00 + 0.11796E+01 0.45689E+00 -0.48011E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.20234E+01 0.30087E+01 -0.15371E+01 - -0.32997E+00 0.45453E+00 -0.36383E+01 - 0.15989E+01 -0.34958E+01 -0.90103E+00 - -0.67184E-01 -0.13992E+01 -0.37250E+01 - 0.15737E+01 0.73053E+00 -0.37554E+01 - 0.24212E+01 0.48673E+00 -0.29731E+01 - 0.17177E+01 -0.32993E+01 -0.98482E+00 - 0.25456E+01 -0.29054E+01 -0.18365E+00 - 0.52951E+00 0.32885E+00 0.36554E+01 - 0.25090E+01 -0.24580E+01 0.20006E+01 - 0.27660E+01 0.69779E+00 -0.31103E+01 - 0.23913E+01 -0.44466E+00 -0.29192E+01 - 0.42340E+00 0.13879E+01 -0.36229E+01 - 0.29937E+01 0.72091E+00 -0.18807E+01 - 0.23588E+00 0.35093E+01 -0.85935E+00 - 0.10406E+01 0.29435E+01 0.18918E+01 - 0.29278E+01 -0.15662E+01 0.19559E+01 - 0.17820E+01 -0.15491E+01 -0.24931E+01 - 0.31964E+01 0.22081E+01 0.11561E+01 - 0.38000E+01 -0.25738E-29 -0.46537E-14 + 0.38605E+01 0.00000E+00 0.00000E+00 + 0.22900E+01 0.14973E+01 -0.30887E+01 + 0.33228E+01 0.14509E+01 -0.14921E+01 + 0.24335E+01 -0.30762E+01 -0.83703E+00 + 0.55573E+00 -0.31527E+01 -0.18147E+01 + 0.67054E+00 -0.20893E+01 -0.31947E+01 + 0.26781E+01 -0.27256E+01 -0.59540E+00 + 0.23653E+01 0.31586E+01 0.18979E+00 + 0.26829E+01 -0.37634E+00 0.25540E+01 + 0.22497E+01 0.22543E+00 0.29259E+01 + -0.19845E+01 -0.19127E+01 0.26909E+01 + 0.21058E+01 0.13687E+01 0.28360E+01 + 0.91622E+00 0.27466E+01 -0.23157E+01 + -0.78016E+00 0.30763E+01 0.19548E+01 + -0.74762E+00 0.25125E+01 0.26455E+01 + -0.17607E+00 -0.59188E+00 0.36371E+01 + -0.20664E+01 -0.29434E+01 0.25057E+00 + -0.39091E+01 0.30938E-01 0.11230E+01 + 0.19095E+01 0.73168E+00 0.31843E+01 + -0.26396E+00 0.33522E+01 0.15775E+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 - -0.99404E+00 -0.13076E+01 0.75475E+00 - 0.12284E+01 -0.13814E+01 -0.34046E+00 - 0.20336E+01 0.61108E+00 -0.43336E+00 - 0.15021E+01 -0.78849E+00 -0.22901E+00 - 0.20417E+01 0.59306E+00 -0.49510E+00 - -0.15794E+01 0.22442E+01 -0.12074E+01 - 0.10503E+01 -0.28153E+00 0.17456E+01 - -0.23224E+01 -0.10644E+01 -0.87786E+00 - -0.10086E+01 -0.11542E+01 0.93308E+00 + 0.48457E+00 -0.16805E+01 -0.58638E+00 + -0.88163E+00 -0.15094E+01 -0.11715E+01 + 0.10124E+01 0.20319E+01 0.14752E+01 + 0.76924E+00 0.13686E+01 -0.42925E+00 + -0.21284E+01 -0.18219E-01 -0.37871E+00 + 0.11066E+01 0.19122E+01 -0.14920E+01 + -0.11287E+01 -0.16651E+01 0.40959E+00 + 0.60609E+00 0.16276E+01 0.22807E+01 + 0.99159E+00 0.15445E+01 -0.29912E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.50620E+00 0.11131E+01 0.41394E+00 - 0.11638E+01 0.36642E+00 0.39844E+00 - -0.69178E+00 -0.53474E+00 -0.28018E+00 + -0.16353E+00 -0.13970E+01 0.15122E+00 + -0.26436E+00 0.86224E+00 -0.10240E+01 + -0.35172E+00 0.24715E+00 -0.10784E+01 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38633E+00 -0.15799E+01 -0.21078E+01 - -0.37852E+00 0.11576E+01 -0.35403E+00 - 0.20775E+00 -0.11800E+01 0.65965E+00 - 0.79492E+00 -0.10477E+00 -0.11735E+01 - -0.55585E-01 -0.92446E-01 0.89864E+00 + -0.27253E+01 0.10546E+01 -0.20128E+00 + -0.97608E+00 -0.43073E+00 -0.76321E+00 + -0.12283E+01 -0.58878E+00 -0.19873E+00 + -0.24586E+00 0.11682E+01 -0.52327E+00 + 0.77404E+00 0.99385E+00 -0.78968E-01 0.00000E+00 0.00000E+00 0.00000E+00