projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
correct writing of dyn_ss for cx and x
[unres.git] / examples / unres / new / microcanonical / VTS / ff_gab / 1L2Y_micro_004.rst
diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_004.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_004.rst
index eeed798..0907d84 100644 (file)
--- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_004.rst
+++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_004.rst
@@ -1,90 +1,90 @@
-   100000.000001333        33.5185178342051       -31.6322797952722     
-   1.88623803893289        300.000000000000     
+   10000.0000001719        25.5617790024513       -49.2054446950825     
+  -23.6436656926312        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.10447E+00    0.86738E-01    0.64579E-01
-   -0.10787E+00   -0.10273E+00    0.40008E-01
-   -0.70911E-01    0.74736E-01   -0.72028E-01
-    0.17519E+00   -0.45201E-01   -0.56570E-01
-   -0.10085E+00    0.14232E+00   -0.48234E-01
-   -0.16765E+00    0.15098E+00   -0.11123E-01
-    0.32952E+00   -0.37739E+00   -0.72853E-01
-   -0.43799E-01    0.94585E-01    0.30306E+00
-   -0.20393E+00    0.13632E+00   -0.54573E+00
-    0.25984E+00   -0.10580E+00    0.35538E+00
-   -0.27905E+00   -0.29932E-01   -0.17896E+00
-    0.25777E+00   -0.27168E-01    0.44063E-01
-   -0.10354E+00    0.16466E-01    0.45379E-01
-    0.10812E+00   -0.18031E-01    0.20377E+00
-   -0.22414E+00   -0.11276E+00   -0.23577E+00
-    0.28687E+00    0.12661E+00    0.12299E+00
-   -0.15487E+00    0.69891E-01    0.48965E-01
-    0.59269E-01   -0.16592E-01   -0.24553E+00
-   -0.11251E+00   -0.13645E+00    0.39203E+00
+    0.17206E+00    0.19365E+00   -0.67640E-01
+   -0.13315E+00   -0.26619E+00   -0.93678E-01
+   -0.94882E-01    0.21931E+00   -0.77192E-02
+    0.27870E+00   -0.48035E-01    0.85715E-01
+    0.38799E-01   -0.83574E-01   -0.48662E-01
+   -0.80864E-01    0.13082E+00    0.18030E+00
+    0.23418E-01    0.71338E-01    0.37163E-01
+   -0.17795E+00   -0.88472E-01   -0.13360E+00
+   -0.62171E-01   -0.11278E+00   -0.21127E+00
+    0.36075E+00    0.12727E+00    0.16315E+00
+   -0.23383E-01   -0.18262E+00    0.10846E+00
+   -0.16066E+00    0.13182E+00   -0.27205E+00
+   -0.16090E+00    0.52130E-01    0.32186E+00
+    0.36295E+00   -0.30292E+00   -0.12199E+00
+   -0.21854E+00    0.30724E+00   -0.39249E-01
+   -0.12373E+00    0.11725E-01    0.15139E+00
+    0.30776E+00   -0.16232E+00   -0.18221E+00
+   -0.20400E+00    0.13845E+00   -0.13818E-01
+   -0.42596E-01   -0.19036E+00    0.67555E-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
-   -0.76765E-01   -0.12977E-01   -0.63534E-01
-    0.40364E-01    0.59235E-01   -0.18467E+00
-    0.21471E+00    0.72064E-01   -0.22200E+00
-    0.17092E+00    0.12066E+00   -0.99989E-01
-   -0.15556E+00    0.15809E+00   -0.10948E+00
-    0.65778E-01    0.17007E-01    0.26905E-01
-    0.28430E+00   -0.28885E+00    0.50239E-01
-   -0.15344E+00    0.35080E-01   -0.53646E-01
-    0.28134E-01   -0.29881E-01   -0.23278E+00
+    0.17933E+00    0.53890E-01   -0.44239E-01
+    0.38258E-01   -0.67269E-02    0.35207E-01
+    0.91919E-01    0.12684E+00    0.20015E-01
+    0.10198E+00    0.65075E-01    0.98499E-01
+   -0.73719E-01   -0.36762E-01   -0.12274E+00
+   -0.89479E-01    0.70217E-01    0.64196E-01
+   -0.10155E+00    0.87501E-02   -0.15613E+00
+    0.65879E-01   -0.15576E+00   -0.16308E+00
+    0.15412E+00    0.49963E-01    0.11320E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.16215E+00    0.77866E-01    0.62231E-01
-   -0.22191E-01    0.35823E-01    0.17915E+00
-   -0.12182E+00    0.64285E-01    0.16362E+00
+   -0.23523E-01    0.35150E-01   -0.15406E-01
+   -0.67141E-01    0.20672E-01    0.12527E+00
+    0.13547E+00    0.24533E-01   -0.51384E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.10069E+00    0.19972E+00   -0.71669E-01
-   -0.15218E+00    0.17340E+00    0.44601E-01
-   -0.34658E-01    0.67514E-01   -0.52388E-01
-    0.15038E-01    0.68390E-02    0.30351E-01
-    0.14384E+00    0.22571E+00   -0.11703E+00
+    0.12019E+00   -0.52500E-02    0.13468E-02
+    0.72755E-01   -0.18900E-01   -0.76173E-01
+   -0.12931E+00   -0.69157E-02   -0.57402E-01
+    0.44328E-02   -0.47971E-01    0.24588E+00
+   -0.18792E-01    0.17102E+00    0.33579E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.68477E+00   -0.23379E+01   -0.28691E+01
-    0.20579E+01    0.25010E+01   -0.19686E+01
-   -0.17864E-01   -0.25849E+01   -0.27876E+01
-   -0.33652E+01    0.12007E+01   -0.11788E+01
-    0.10656E+01    0.36306E+01    0.24629E+00
-    0.28621E+01   -0.41063E+00   -0.24759E+01
-   -0.20899E+01   -0.16297E+01   -0.26798E+01
-   -0.25648E+01    0.26939E+01    0.53291E+00
-    0.23843E+01    0.28092E+01   -0.89920E+00
-   -0.13746E+01    0.25423E+01    0.24215E+01
-    0.24499E+01   -0.36351E+00    0.28172E+01
-    0.33391E+01    0.12404E+00   -0.19435E+01
-    0.12713E+01    0.29262E+01    0.21260E+01
-    0.30752E+00   -0.21866E+01    0.31055E+01
-    0.93994E+00   -0.36953E+01   -0.45697E+00
-    0.25181E+01   -0.23996E+01   -0.15770E+01
-   -0.92461E+00   -0.16120E+01   -0.34002E+01
-   -0.83993E+00   -0.36967E+01   -0.32598E+00
-    0.22632E+00    0.18075E+00   -0.37324E+01
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+    0.55449E-01    0.26075E+01    0.27342E+01
+   -0.24660E+01   -0.19841E+01    0.21560E+01
+    0.29296E+01   -0.18583E+01    0.15223E+01
+    0.18738E+01    0.33198E+01    0.59007E+00
+   -0.33459E+01    0.15320E+01    0.85596E+00
+   -0.25660E+00   -0.27215E+01    0.26594E+01
+    0.32580E+01    0.13679E+01    0.15448E+01
+   -0.12004E+01    0.35287E+01   -0.69045E+00
+   -0.27006E+01   -0.15605E+00    0.26308E+01
+   -0.27724E+01   -0.25105E+01   -0.44245E+00
+   -0.24330E+01    0.44001E+00   -0.29398E+01
+    0.67134E+00    0.31400E+01   -0.20740E+01
+   -0.23258E+01    0.17973E+01   -0.23625E+01
+    0.22246E+01    0.31130E+01   -0.88413E-01
+   -0.81872E+00    0.84022E+00    0.36445E+01
+    0.80233E+00   -0.17010E+01    0.33614E+01
+   -0.24239E+01   -0.23801E+01    0.16591E+01
+   -0.19759E+01    0.38644E+00    0.31881E+01
+    0.81110E+00   -0.34783E+01    0.12255E+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
-    0.47320E+00   -0.76938E+00    0.14324E+01
-   -0.15240E+01   -0.70290E+00   -0.86620E+00
-    0.20209E+01    0.30790E+00   -0.14087E+01
-    0.44084E+00   -0.12809E+01    0.10490E+01
-   -0.20835E+01   -0.73225E+00    0.55516E+00
-   -0.16275E+01    0.20168E+01   -0.37939E+00
-    0.15253E+01    0.11005E+01    0.49854E+00
-   -0.26318E+00   -0.24668E+01    0.85794E+00
-   -0.58126E+00   -0.10684E+01    0.11732E+01
+    0.50668E+00    0.13406E+01   -0.91684E+00
+    0.99406E-01    0.16373E+01    0.10428E+01
+   -0.46749E-01   -0.16526E+01   -0.18316E+01
+    0.25453E-02   -0.17901E+01   -0.15788E+00
+    0.13120E+01    0.20445E+00   -0.17598E+01
+   -0.15267E+01    0.14769E+01    0.15159E+01
+   -0.14692E+01   -0.10920E+01   -0.70776E+00
+    0.11464E+01   -0.22963E+01   -0.47098E+00
+    0.57999E+00    0.68977E+00   -0.14584E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.24403E+00   -0.12386E+01    0.55317E+00
-   -0.63848E+00    0.39513E+00   -0.91980E+00
-   -0.43244E+00    0.10874E+01    0.24510E-01
+   -0.78884E+00    0.33631E+00    0.10244E+01
+    0.56519E+00    0.10251E+01   -0.25204E+00
+   -0.10236E+01   -0.57483E+00    0.17508E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.22150E+01   -0.11624E+01    0.16296E+01
-    0.42575E+00   -0.55594E-01    0.11904E+01
-    0.12878E+01    0.14493E+00   -0.27745E+00
-   -0.12213E+01    0.33410E+00    0.40699E+00
-    0.44355E+00    0.91680E+00   -0.65382E+00
+   -0.29032E+01   -0.74863E-01   -0.63669E+00
+    0.10259E+00    0.12597E+01    0.30352E+00
+    0.98622E+00   -0.92694E+00   -0.48345E-01
+   -0.12440E+01   -0.28806E+00   -0.45643E+00
+   -0.80023E+00   -0.61510E+00   -0.56381E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x