projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
New examples based on current version of UNRES.
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_001.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst
index dc94442..ac5594b 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst
@@ -1,90 +1,90 @@
-   100000.000001333        1014.81224733336        568.793052401272     
-   1583.60529973463        300.000000000000     
+   10000.0000001719        28.9439896942535       -49.9180889773324     
+  -20.9740992830789        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.13210E+01   -0.12900E+00   -0.23361E-01
-   -0.13410E+01   -0.62047E+00   -0.11230E+01
-    0.12911E+01    0.49075E+00    0.14525E+01
-   -0.83102E+00   -0.41009E+00   -0.11194E+01
-   -0.97132E+00   -0.75725E+00    0.70973E+00
-    0.40551E+00    0.94065E+00   -0.90901E+00
-    0.30754E+00    0.94900E+00    0.56450E+00
-   -0.89376E+00   -0.65444E+00   -0.78733E+00
-    0.12812E+01   -0.19202E+01    0.16761E+01
-    0.20898E+00    0.15402E+01    0.91586E-01
-   -0.27400E+00   -0.44248E-01   -0.40131E+00
-   -0.33834E-01    0.12336E+00   -0.18138E+01
-    0.85743E+00    0.42001E+00   -0.18018E+00
-   -0.14380E+01    0.82411E+00    0.16535E+01
-   -0.18271E+00   -0.24892E+01    0.20564E+00
-   -0.56575E+00    0.12175E+01   -0.16170E+00
-    0.94252E+00   -0.46272E+00    0.10968E+00
-    0.52219E+00    0.72849E+00   -0.31137E+00
-   -0.10027E+01   -0.10082E+01   -0.75592E+00
+   -0.13208E-01   -0.21589E+00   -0.54963E-01
+    0.74118E-02    0.50955E-01   -0.21392E-01
+   -0.16532E+00   -0.74006E-01    0.22114E+00
+    0.14175E+00   -0.11203E-01   -0.17561E+00
+   -0.36853E-01    0.82553E-01    0.27854E-01
+   -0.13474E-01    0.76109E-02   -0.35279E-01
+   -0.15743E+00    0.13449E+00    0.79702E-01
+    0.39494E-01   -0.31603E+00   -0.21005E+00
+    0.13063E+00    0.21744E+00    0.33107E+00
+    0.11805E+00    0.87865E-01    0.43929E-01
+   -0.19632E+00   -0.11011E+00   -0.11816E+00
+    0.27516E+00    0.11343E+00   -0.27263E+00
+   -0.30782E+00   -0.59639E-01    0.15014E+00
+    0.54328E-01   -0.21401E-01   -0.14418E+00
+    0.70210E-01    0.70583E-01    0.13116E+00
+    0.98654E-01   -0.18126E+00    0.18850E+00
+   -0.36920E-01    0.43865E-01   -0.19346E+00
+   -0.13657E+00   -0.61083E-01    0.20736E+00
+    0.18084E+00    0.15497E+00   -0.13209E+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    0.00000E+00
-    0.37824E+00   -0.85366E+00   -0.17269E+00
-   -0.11128E+01    0.31445E-03   -0.24080E+00
-   -0.28808E+00    0.62480E+00    0.54698E+00
-   -0.14839E+01   -0.92228E+00   -0.19795E+00
-   -0.97117E+00    0.20048E+00    0.84486E-01
-    0.68409E+00    0.24920E+00   -0.26810E+00
-   -0.10352E+00    0.12051E+00    0.83366E-01
-    0.21318E+00   -0.99225E+00    0.50319E+00
-    0.12571E+01   -0.57357E-01    0.94500E+00
+   -0.79677E-01   -0.10709E+00   -0.11132E+00
+   -0.10510E+00   -0.23624E-01   -0.58912E-01
+   -0.11612E+00   -0.16207E-01    0.58034E-01
+   -0.44998E-01    0.10585E+00    0.43331E-01
+    0.51490E-02    0.97357E-01   -0.75450E-01
+   -0.50199E-01   -0.39172E-01    0.38966E-01
+   -0.54867E-01   -0.50181E-02   -0.11616E+00
+    0.20691E+00   -0.28029E-01   -0.59461E-01
+   -0.70913E-01    0.16529E+00    0.33212E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.16452E+00    0.35206E+00   -0.40248E-01
-    0.19887E+00    0.69056E+00    0.13349E+01
-   -0.19338E+01   -0.95298E+00    0.70376E+00
+    0.51870E-01    0.60741E-01    0.93104E-01
+   -0.52771E-01   -0.42727E-01    0.12333E+00
+    0.13369E+00   -0.25582E+00    0.60359E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.36447E+00    0.97985E+00    0.37708E+00
-    0.72633E+00    0.43049E+00   -0.55701E+00
-   -0.23475E+00    0.72948E+00   -0.19555E-02
-   -0.11321E+01   -0.28421E+00   -0.74951E+00
-    0.10770E+01    0.56695E+00    0.63065E+00
+   -0.77697E-01   -0.12330E-02    0.79397E-01
+    0.36621E-01    0.12374E+00   -0.23487E+00
+   -0.10668E+00    0.53294E-01    0.88946E-01
+    0.97433E-01   -0.97464E-01   -0.10595E+00
+   -0.88562E-01   -0.11561E+00   -0.47741E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-   -0.81657E+00    0.18185E+01   -0.29620E+01
-   -0.25195E+01    0.10074E+01    0.28760E+01
-   -0.15257E+01    0.31481E+01    0.15440E+01
-   -0.35570E+01    0.14168E+01    0.11019E+00
-   -0.30488E+01   -0.12995E+01    0.17862E+01
-   -0.21731E+01   -0.28441E+01    0.62164E-01
-   -0.75723E+00   -0.24251E+01   -0.32919E+01
-   -0.32189E+01   -0.27318E+01    0.50656E+00
-   -0.13076E+01   -0.31319E+01    0.11232E+01
-    0.20189E+01   -0.27383E+01    0.14300E+01
-    0.30907E+01    0.85976E+00    0.30187E+01
-   -0.27318E+01    0.20524E+01    0.14973E+01
-    0.12044E+01    0.22866E+01    0.29400E+01
-   -0.25523E+01    0.31123E+01    0.10200E+01
-   -0.30499E+01   -0.25019E+01    0.12313E+00
-   -0.34595E+01    0.14316E+01    0.44422E+00
-   -0.24284E+01   -0.21967E+01    0.21950E+01
-   -0.17999E+01   -0.33226E+01   -0.15975E+00
-    0.25114E+01   -0.28013E+01    0.90003E+00
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+   -0.18749E-01   -0.36397E+01    0.10641E+01
+   -0.20542E+01   -0.10474E+01   -0.29887E+01
+   -0.63236E+00   -0.37388E+01    0.19248E+00
+   -0.26877E+01    0.28000E+00   -0.26725E+01
+    0.27378E+01    0.11494E+01   -0.23536E+01
+    0.22468E+01   -0.27936E+01    0.11392E+01
+   -0.24929E+01   -0.27371E+01   -0.94470E+00
+   -0.15709E+01    0.20123E+01   -0.28171E+01
+    0.28833E+01   -0.59412E+00   -0.23857E+01
+    0.35652E+01    0.91842E+00    0.97499E+00
+    0.18708E+01    0.32862E+01   -0.19039E+00
+    0.19236E+01    0.16628E+01   -0.28125E+01
+   -0.52185E+00    0.34730E+01    0.15272E+01
+    0.22648E+01    0.72522E+00    0.29743E+01
+   -0.24860E+01   -0.11788E+01    0.26298E+01
+    0.47460E+00   -0.92641E+00    0.36240E+01
+   -0.85734E+00   -0.37025E+01    0.62026E+00
+   -0.42984E+00   -0.16470E+01    0.33761E+01
+   -0.20183E+00   -0.35686E+01   -0.15034E+01
+    0.37054E+01    0.10728E+00   -0.83576E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.15553E+01    0.17828E+00    0.33232E+00
-   -0.94847E-01   -0.27689E+00   -0.21652E+01
-   -0.19536E+01   -0.14187E+01    0.98348E-01
-    0.15820E+01   -0.32155E-01    0.89007E+00
-    0.13239E+01    0.14473E+01    0.77772E+00
-   -0.32078E+00   -0.76507E+00    0.26659E+01
-   -0.10121E+01    0.14176E+01    0.12813E-01
-   -0.12597E+01    0.14410E+01   -0.18452E+01
-   -0.15931E+01   -0.30787E+00   -0.12923E+01
+    0.26998E+00    0.11106E+01    0.11978E+01
+    0.78264E-02   -0.62761E+00    0.18247E+01
+    0.19992E+01   -0.47471E+00   -0.13543E+01
+    0.23635E+00   -0.20488E+00    0.17255E+01
+   -0.17056E+01    0.49302E+00    0.14185E+01
+    0.13957E+01    0.73504E-03   -0.22025E+01
+    0.13431E+01   -0.20595E-01    0.13691E+01
+    0.19925E+01   -0.14526E+01    0.33934E+00
+   -0.33258E+00    0.90289E+00   -0.14206E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.72848E-01    0.15240E+01   -0.32772E+00
-   -0.32114E+00    0.23952E+00   -0.91088E+00
-    0.30768E+00    0.41589E+00   -0.10108E+01
+    0.94984E+00   -0.51954E+00    0.82319E+00
+   -0.47381E+00   -0.76647E+00   -0.69255E+00
+   -0.11048E+01   -0.16889E+00    0.36632E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.14498E+01    0.10162E+01    0.24384E+01
-   -0.11923E+01    0.10112E+00   -0.48371E+00
-    0.12146E+01   -0.35356E+00    0.48777E+00
-    0.71128E+00    0.58118E-01    0.91247E+00
-   -0.79851E+00    0.71183E-01   -0.11389E+01
+   -0.28872E+01   -0.86565E+00   -0.32502E+00
+   -0.10871E+01   -0.16678E-01    0.73116E+00
+    0.10070E+01   -0.88194E-01   -0.88297E+00
+   -0.12286E+01    0.37007E+00    0.10788E+00
+    0.59841E+00   -0.66731E+00   -0.74461E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x