projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
New microcanonical examples.
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_000.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
index a12a7fa..5080d79 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
@@ -1,90 +1,90 @@
-   100000.000001333        1095.81999395284        515.558952764210     
-   1611.37894671705        300.000000000000     
+   10000.0000001719        435.410882866731        256.100162092213     
+   691.511044958944        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
+   -0.48559E-01   -0.41938E+00   -0.12165E+00
+    0.40579E+00    0.12998E-01   -0.35444E+00
+   -0.49770E+00    0.30076E+00    0.20050E-01
+    0.18909E+00   -0.58959E+00    0.62741E+00
+    0.97227E-01   -0.24514E+00    0.24739E+00
+   -0.23220E+00   -0.22132E-01   -0.40200E+00
+   -0.95526E+00    0.14355E+01    0.52414E+00
+    0.86140E+00   -0.16472E+01   -0.38267E+00
+    0.50686E+00    0.90341E+00   -0.64695E+00
+   -0.13463E+01    0.44847E+00    0.15170E+01
+    0.55699E+00   -0.10454E+01   -0.13240E+01
+    0.80314E+00    0.56987E+00   -0.34210E+00
+   -0.52711E+00   -0.73873E+00    0.41848E+00
+   -0.14649E+00   -0.52798E-02    0.23434E+00
+    0.40319E+00    0.96529E+00    0.58455E-01
+   -0.16704E+00   -0.17197E+00   -0.18907E-01
+   -0.18582E+00   -0.23471E+00    0.38625E+00
+   -0.24670E+00    0.10692E+00   -0.73262E-01
+    0.12709E+01    0.53953E+00    0.10066E+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
+   -0.57479E+00   -0.38637E+00    0.14814E+00
+    0.62237E-01    0.34655E+00   -0.28293E-01
+   -0.66614E+00   -0.12526E+00    0.63380E+00
+   -0.30880E+00   -0.40537E+00    0.61128E+00
+    0.12477E+00   -0.16656E-01    0.16761E+00
+   -0.34138E+00    0.28038E+00   -0.37075E+00
+    0.19084E+00   -0.69021E-01   -0.98328E-02
+    0.64777E+00   -0.87818E+00   -0.47531E+00
+   -0.34039E+00    0.38682E+00   -0.25419E-01
     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
+    0.96678E-01    0.56161E-01    0.24530E+00
+   -0.60527E+00   -0.15512E+00   -0.97489E-01
+   -0.29929E+00    0.10996E+01    0.17733E+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
+    0.13669E+00   -0.54350E+00    0.24174E+00
+    0.55274E-02   -0.73645E+00    0.58415E-01
+   -0.27832E+00   -0.28733E+00   -0.39852E+00
+    0.52591E+00   -0.23417E+00   -0.37588E+00
+   -0.71809E+00   -0.50026E+00    0.88936E-01
     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
+   -0.15487E+01   -0.33205E+01   -0.12415E+01
+    0.89073E-01   -0.32089E+01    0.23124E+01
+    0.20253E+01   -0.21773E+01    0.22596E+01
+   -0.25392E+01   -0.28349E+01    0.98888E+00
+    0.86237E+00   -0.22344E+01   -0.30610E+01
+   -0.61880E+00   -0.36462E+01   -0.17878E+00
+   -0.26305E+01   -0.22142E+01   -0.18530E+01
+   -0.18788E+01    0.14089E+00   -0.34685E+01
+    0.22745E+01    0.29984E+01   -0.77700E+00
+   -0.20693E+00    0.35909E+01    0.88320E+00
+    0.10145E+01    0.22478E+01   -0.28804E+01
+    0.29134E+01    0.43549E+00   -0.25653E+01
+   -0.43185E+00   -0.32055E+01   -0.17786E+01
+    0.27205E+01    0.14860E+01   -0.24854E+01
+    0.15972E+01    0.20581E+01   -0.27289E+01
+   -0.34081E+01    0.40560E+00   -0.15563E+01
+   -0.34995E+01   -0.89942E+00    0.13877E+01
+   -0.30195E+01   -0.22135E+01   -0.10080E+01
+   -0.14221E+01    0.87165E+00    0.32939E+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
+   -0.92388E+00    0.95131E+00    0.14649E+01
+    0.50177E+00   -0.79002E+00   -0.18543E+01
+    0.25464E+01    0.60062E+00   -0.65615E+00
+    0.95123E+00    0.79105E+00    0.15663E+01
+   -0.50640E+00    0.58849E-01    0.22488E+01
+    0.23477E+01    0.90974E+00   -0.84938E+00
+    0.16497E+01    0.50552E+00    0.12341E+01
+   -0.20452E+01    0.10182E+01   -0.73622E+00
+   -0.17553E+01   -0.52511E+00    0.27919E+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
+   -0.10142E+01    0.86564E+00   -0.12779E+00
+   -0.12246E+01   -0.14750E+00   -0.35633E+00
+    0.69624E+00   -0.10259E+01    0.18287E+00
     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
+    0.44654E+00    0.31811E+01    0.53906E-02
+    0.10054E+01   -0.52802E+00   -0.87292E+00
+    0.85287E-01    0.76649E+00   -0.70984E+00
+    0.10057E+01   -0.68713E+00   -0.38757E+00
+    0.10844E+01    0.33260E+00    0.72011E-01
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x