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correct writing of dyn_ss for cx and x
[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..8549144 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        27.3183029506630       -46.3045942223490     
+  -18.9862912716860        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
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-    0.98661E+00   -0.11415E-01   -0.46546E+00
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-    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
+   -0.13871E+00    0.68484E-01    0.35853E+00
+   -0.17004E+00   -0.79889E-01   -0.81270E-02
+    0.26278E+00    0.31986E-01   -0.14296E+00
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+    0.89070E-02   -0.14378E+00   -0.11039E+00
+    0.41847E-01    0.45727E-01    0.12867E+00
+   -0.29618E-02    0.62489E-01   -0.12692E+00
+   -0.37272E-01   -0.29935E-02   -0.33392E-01
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+    0.18184E-01   -0.12199E+00   -0.23981E-02
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+    0.46262E-02   -0.40157E-01    0.20576E-01
+    0.18942E+00    0.42766E-01    0.19735E+00
+   -0.93088E-01    0.12153E+00   -0.16007E+00
+    0.11232E+00   -0.22663E+00   -0.24917E-01
+    0.54453E-01   -0.14602E+00   -0.10632E+00
+   -0.60765E-01    0.16202E+00    0.19266E+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
-    0.54301E+00   -0.45900E+00    0.15098E+01
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-    0.93966E+00    0.22004E+00    0.54721E-01
-    0.73324E+00    0.41127E-01   -0.76941E+00
+   -0.48604E-01    0.57649E-01    0.28596E+00
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+    0.65763E-02    0.10479E-01   -0.87536E-01
+   -0.19895E+00   -0.26555E-01   -0.58049E-02
+    0.44657E-01   -0.10045E+00   -0.16498E+00
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+    0.12435E+00    0.81856E-01    0.12369E-01
+   -0.13328E-01   -0.69272E-01   -0.50500E-01
+    0.88153E-01   -0.64090E-01    0.11657E+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
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-   -0.33901E+00   -0.81098E+00   -0.68459E+00
+    0.56196E-02    0.19249E+00    0.64738E-01
+   -0.22446E+00    0.15777E+00    0.32626E-01
+    0.16485E+00    0.12380E+00    0.18694E-01
     0.00000E+00    0.00000E+00    0.00000E+00
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-    0.18233E+01   -0.15776E+01   -0.31128E+00
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+    0.10460E+00    0.19918E+00   -0.45454E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
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-    0.24212E+01    0.48673E+00   -0.29731E+01
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-    0.25456E+01   -0.29054E+01   -0.18365E+00
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-    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
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-    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
+    0.42066E+00    0.37439E+01    0.56545E+00
+   -0.14266E+01   -0.15730E+00    0.35365E+01
+    0.36347E+00    0.37761E+01    0.43736E+00
+   -0.34635E+01    0.23466E+00   -0.14972E+01
+   -0.12127E+01   -0.31620E+01    0.16476E+01
+    0.80837E+00    0.16546E+01    0.33469E+01
+   -0.33112E+01    0.19044E+01    0.28976E+00
+   -0.18683E+01   -0.25742E+01   -0.19990E+01
+   -0.53932E+00   -0.20444E+01    0.32141E+01
+    0.30262E+01    0.64203E+00    0.21903E+01
+    0.34916E+01   -0.14430E+01    0.28829E+00
+   -0.12533E+01   -0.35402E+01   -0.71394E+00
+   -0.13246E+01    0.67907E+00   -0.34805E+01
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+    0.36964E+01    0.86213E+00   -0.15694E+00
+    0.21605E+01    0.11725E+01    0.29566E+01
+   -0.27718E-01    0.36328E+01    0.11528E+01
+    0.31805E+01    0.17310E+01   -0.11995E+01
+    0.73652E+00    0.19470E+01    0.31678E+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
-   -0.99404E+00   -0.13076E+01    0.75475E+00
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-    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
+    0.16872E+01    0.28447E-01   -0.31065E+00
+   -0.26855E+00    0.11810E+01   -0.15278E+01
+   -0.61720E+00   -0.11773E+01    0.20065E+01
+    0.16148E+01    0.28077E+00   -0.60846E+00
+    0.69240E+00    0.14719E+01   -0.15500E+01
+   -0.17448E+01   -0.19675E+01    0.20233E+00
+    0.17449E+01   -0.96289E-01    0.83071E+00
+   -0.16317E+00    0.94022E+00   -0.23245E+01
+   -0.16170E+00    0.53676E+00   -0.15911E+01
     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
+    0.25110E+00   -0.52488E+00    0.11740E+01
+   -0.42089E+00   -0.72272E+00    0.73778E+00
+    0.23856E+00    0.11216E+01    0.27043E+00
     0.00000E+00    0.00000E+00    0.00000E+00
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-   -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
+    0.13931E+01    0.20200E+01   -0.17234E+01
+    0.75112E+00   -0.91234E+00   -0.62340E+00
+    0.56743E+00   -0.11090E+00    0.11971E+01
+   -0.48992E+00   -0.35168E+00   -0.11649E+01
+   -0.15979E+00   -0.76168E+00    0.83862E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x