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correct writing of dyn_ss for cx and x
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_006.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst
index bfac2ec..4c62558 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst
@@ -1,90 +1,90 @@
-   100000.000001333        999.508382165785        595.078583272110     
-   1594.58696543790        300.000000000000     
+   10000.0000001719        28.8584695323661       -45.5917057503422     
+  -16.7332362179761        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.54986E-01   -0.41188E+00    0.28895E+00
-   -0.24280E+01   -0.82104E+00   -0.16800E+01
-    0.64048E+00    0.14675E+01    0.15759E+01
-    0.86161E+00   -0.15596E+01   -0.95706E+00
-   -0.48331E+00    0.16906E+01    0.15745E+00
-    0.97983E+00   -0.16389E+01    0.95767E+00
-   -0.77244E+00    0.44814E+00    0.22762E+00
-    0.18033E-01    0.23910E+00   -0.19295E+01
-   -0.31765E+00   -0.79973E-01    0.33386E+00
-    0.10114E+01   -0.30359E+00    0.10810E+01
-    0.49910E+00    0.16910E+00   -0.78284E+00
-   -0.40036E+00   -0.53030E+00    0.81840E+00
-   -0.71712E+00    0.73922E+00   -0.12402E+01
-   -0.57430E+00   -0.57833E+00    0.17671E+01
-    0.80899E+00    0.42996E+00   -0.10714E+01
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-    0.80861E-01   -0.49836E-01    0.17226E+01
-    0.44275E+00   -0.50924E+00   -0.52228E+00
-   -0.19429E+01    0.67675E+00   -0.11001E+01
+    0.64890E+00   -0.94811E-01    0.55979E-01
+   -0.19569E+00    0.30573E+00   -0.18973E+00
+    0.11404E+00   -0.62049E-01    0.10499E+00
+   -0.19871E+00   -0.19220E+00    0.28618E-01
+    0.33339E-01    0.10408E+00   -0.18005E+00
+   -0.30620E-01   -0.19140E-01    0.32111E+00
+   -0.22017E-02    0.36977E-01   -0.22687E+00
+   -0.11117E+00   -0.17759E-01   -0.96001E-01
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+   -0.10527E+00   -0.25769E-01   -0.11879E+00
+    0.14521E+00   -0.13901E+00    0.13483E+00
+   -0.15711E+00    0.27631E+00    0.23846E-01
+    0.23308E+00   -0.17603E+00    0.71994E-01
+   -0.16430E+00   -0.12367E+00   -0.10715E+00
+    0.13867E+00    0.24818E+00    0.13569E+00
+   -0.13750E+00   -0.12346E+00   -0.23900E+00
+    0.18327E+00   -0.14964E-01    0.34513E-01
+   -0.20681E+00    0.20754E+00    0.17789E+00
+    0.10229E+00   -0.32472E+00   -0.56229E-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
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-   -0.25919E+00   -0.11655E-01    0.49297E+00
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-   -0.42779E+00    0.86879E-01   -0.11236E+01
-    0.32040E+00    0.80474E+00   -0.46947E+00
-    0.57287E+00   -0.22278E+00    0.79364E+00
+    0.44786E+00   -0.19399E-02   -0.12563E+00
+   -0.37681E-02    0.24839E+00   -0.22775E+00
+   -0.86801E-02   -0.13046E+00    0.55725E-01
+   -0.25605E+00   -0.31961E-02   -0.95767E-02
+    0.10442E+00    0.12750E+00   -0.43019E-02
+    0.86976E-02    0.27055E-01    0.17585E-01
+    0.20786E-01    0.61563E-01   -0.10317E+00
+    0.69495E-01    0.90758E-01   -0.18215E-01
+    0.75048E-01    0.50846E-01    0.91894E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.42285E+00    0.45873E+00    0.88078E+00
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-   -0.10677E+01   -0.11779E+01   -0.19490E+00
+   -0.91899E-03    0.24418E-01    0.44181E-01
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+   -0.82816E-01   -0.10614E+00   -0.37515E-02
     0.00000E+00    0.00000E+00    0.00000E+00
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-   -0.99257E-01    0.68374E+00   -0.52165E+00
-    0.12416E+01    0.40978E+00    0.46503E-02
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+    0.78033E-01    0.99204E-01    0.75584E-01
+   -0.55802E-01    0.41067E-01    0.21547E-01
+    0.12862E-01    0.90015E-01    0.21165E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
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-   -0.23314E+00   -0.29785E+01    0.28609E+01
-   -0.17890E+01   -0.29073E+01    0.16326E+01
-    0.32756E+01   -0.90424E+00    0.16430E+01
-   -0.32993E+01   -0.45631E+00    0.21157E+01
-   -0.30766E+01    0.22190E+01    0.12514E+01
-   -0.86098E+00   -0.31977E+01    0.23308E+01
-   -0.26041E+01   -0.30090E+01   -0.52726E+00
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-    0.28264E+01    0.26823E+01    0.27605E+00
-   -0.10126E+01    0.34672E+01    0.15997E+01
-   -0.24939E+01    0.18128E+00    0.25914E+01
-   -0.27574E+01   -0.27941E+01   -0.13777E-01
-   -0.96645E+00    0.84922E+00    0.37181E+01
-   -0.26501E+01    0.61216E+00    0.23850E+01
-   -0.11564E+01   -0.30939E+01   -0.13583E+01
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+   -0.20583E-01    0.10904E+01    0.36074E+01
+    0.18680E+01   -0.30890E+01    0.10705E+01
+    0.46939E+00    0.11568E+01    0.36248E+01
+   -0.37017E+01   -0.46342E+00    0.56013E+00
+    0.25703E+00   -0.33447E+01   -0.16877E+01
+    0.28868E+01   -0.93600E+00    0.22723E+01
+   -0.16406E+01    0.15685E+01    0.30778E+01
+   -0.32595E+01   -0.19325E+01   -0.30614E+00
+    0.15052E+01   -0.33363E+01    0.10137E+01
+    0.30068E+01   -0.89612E+00   -0.21694E+01
+   -0.15636E+01    0.39319E+00   -0.34446E+01
+   -0.33394E+01   -0.12231E+01    0.12535E+01
+   -0.19375E+01    0.21840E+01   -0.23457E+01
+   -0.81442E+00   -0.11935E+01   -0.34878E+01
+    0.28851E+01    0.18746E+01   -0.16122E+01
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+    0.25550E+01   -0.98921E+00    0.26571E+01
+    0.35105E+01   -0.16037E+00   -0.14861E+01
+    0.21778E+01   -0.19313E+01    0.24865E+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
-   -0.43713E+00    0.78240E+00   -0.12880E+01
-    0.88404E+00   -0.13284E+01   -0.12177E+00
-    0.17111E+01    0.11932E+01    0.97372E+00
-   -0.89446E+00    0.12943E+01   -0.10924E+01
-    0.62806E+00   -0.35816E+00   -0.17451E+01
-    0.26804E+01    0.65371E+00   -0.44849E+00
-   -0.27341E+00   -0.10696E+01   -0.13309E+01
-   -0.56720E-01   -0.13313E+01    0.27420E+01
-    0.42206E-01    0.12162E+01    0.12760E+01
+   -0.43809E-01    0.25527E+00   -0.16529E+01
+   -0.53594E+00    0.18359E+01   -0.17339E+00
+   -0.31043E+00   -0.23270E+01   -0.82121E+00
+    0.12043E+01    0.13210E+01    0.29076E+00
+   -0.68740E+00    0.16166E+01   -0.13799E+01
+   -0.85673E+00   -0.21709E+01   -0.11653E+01
+    0.17738E+01   -0.73682E+00   -0.28755E+00
+   -0.10841E+01    0.22147E+01   -0.47097E+00
+    0.10781E+01   -0.25610E+00   -0.13195E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.16397E-02   -0.11680E+01    0.68035E-01
-   -0.82555E+00    0.62337E+00   -0.10518E+01
-    0.64966E+00    0.86837E+00    0.24848E+00
+   -0.12286E+00   -0.12028E+01   -0.57778E+00
+   -0.85743E+00   -0.78933E+00   -0.56601E-01
+   -0.55182E+00    0.30336E+00    0.92119E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.23282E+00   -0.51337E+00   -0.30263E+01
-   -0.13541E+01   -0.27745E+00   -0.93990E-01
-    0.14248E+01    0.30635E+00   -0.89366E+00
-    0.25469E-01    0.15320E+01   -0.56986E+00
-    0.29672E+00   -0.10123E+01   -0.64368E+00
+    0.89626E+00    0.28106E+01    0.57705E+00
+    0.11341E+00    0.12497E+01   -0.47006E+00
+   -0.25917E+00   -0.13304E+01   -0.57634E-01
+   -0.22987E-01    0.12114E+01    0.58823E+00
+    0.31627E-01   -0.10884E+01    0.43612E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x