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 / RESPA / ff_gab / 1L2Y_micro_002.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst
index b770383..6a7a731 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst
@@ -1,90 +1,90 @@
-   100000.000001333        38.4850189226368       -30.7039364991143     
-   7.78108242352251        300.000000000000     
+   10000.0000001719        26.9571851610439       -44.6176866526659     
+  -17.6605014916220        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.19950E-01    0.23740E+00    0.32164E+00
-   -0.73004E-01   -0.25534E+00   -0.19068E+00
-    0.62172E-01    0.11961E+00    0.15769E+00
-   -0.18630E+00   -0.11939E+00   -0.26658E+00
-   -0.26011E-01    0.98372E-01    0.15131E+00
-    0.17757E+00   -0.35944E-01   -0.97901E-01
-    0.14762E-01    0.14921E+00    0.21001E+00
-   -0.17195E+00   -0.16310E+00   -0.20311E+00
-    0.95002E-02    0.38388E+00   -0.80700E-01
-   -0.96251E-01   -0.21383E+00   -0.50670E-01
-    0.14888E+00   -0.36268E-01    0.16612E+00
-   -0.62964E-01   -0.11665E+00    0.17440E-02
-    0.72176E-02   -0.69835E-01   -0.60152E-01
-    0.12406E+00   -0.19171E-03    0.27181E-01
-    0.14351E-01    0.20738E-01    0.19037E+00
-   -0.24877E-01   -0.19567E+00   -0.25671E+00
-   -0.25125E+00    0.19292E+00    0.22203E+00
-    0.22385E+00    0.19566E+00   -0.19851E+00
-   -0.11707E+00   -0.62395E-01   -0.63900E-01
+    0.27370E+00   -0.19417E+00    0.27177E-01
+   -0.16595E-01    0.91458E-01   -0.34988E-01
+   -0.13260E+00   -0.31833E+00   -0.60289E-01
+    0.27855E-01    0.28432E+00   -0.10653E+00
+    0.56666E-01    0.87850E-01    0.45022E-01
+    0.18842E+00   -0.58924E-01    0.12118E+00
+   -0.24669E+00    0.50048E-01   -0.10597E+00
+    0.10831E+00    0.78033E-01    0.18050E+00
+   -0.10536E-01    0.73745E-01   -0.27044E+00
+   -0.13263E+00   -0.64553E-01   -0.14401E-01
+    0.58205E-01   -0.47206E-01    0.64050E-01
+   -0.29127E-01    0.68890E-01    0.11304E+00
+    0.50730E-01   -0.23449E+00    0.88068E-01
+   -0.63734E-01   -0.32452E-01    0.10706E-01
+    0.18489E+00    0.82969E-01   -0.30828E+00
+   -0.20648E+00   -0.27270E-01    0.24858E+00
+    0.22899E+00    0.28926E+00    0.71612E-02
+   -0.10439E+00   -0.33294E+00   -0.60832E-01
+    0.72228E-02    0.17892E+00   -0.75458E-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
-   -0.72819E-01   -0.28509E-01   -0.76992E-01
-   -0.11676E+00    0.28065E-01   -0.28372E+00
-    0.33312E-01    0.10185E+00   -0.40451E-01
-    0.17396E-01   -0.23692E+00   -0.16993E+00
-    0.13734E+00    0.15846E+00    0.18575E-01
-   -0.25158E-01   -0.44597E-01   -0.68167E-02
-    0.95026E-01    0.89563E-01    0.61119E-01
-   -0.14595E+00   -0.49417E-01   -0.55589E-01
-   -0.57890E-01    0.68137E-01    0.16524E-01
+    0.19108E+00   -0.11709E+00    0.68997E-02
+   -0.12875E+00    0.10709E+00   -0.24745E-01
+   -0.52184E-01   -0.27509E-01   -0.64443E-02
+    0.16184E+00    0.37055E+00    0.25754E-01
+    0.69442E-01    0.22387E-01    0.11649E+00
+   -0.72332E-01   -0.59553E-01    0.44028E-02
+   -0.44695E-01   -0.35944E-01    0.68142E-02
+    0.78760E-01   -0.55511E-01    0.53315E-01
+    0.13810E-02   -0.18389E+00   -0.92133E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.14387E+00   -0.12324E+00    0.39754E-01
-    0.50876E-01    0.67927E-01    0.11825E+00
-    0.92454E-01    0.70999E-01    0.17594E+00
+    0.31479E-01   -0.19622E+00    0.21288E-01
+   -0.67590E-01   -0.16729E+00   -0.13171E+00
+    0.12139E+00    0.11623E+00   -0.20774E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.16939E+00   -0.14402E-01   -0.33887E-01
-   -0.80570E-01    0.82633E-01   -0.35497E-01
-    0.22832E+00   -0.88962E-01   -0.10526E+00
-   -0.22753E-01   -0.21066E+00    0.85701E-01
-   -0.48973E-01   -0.18152E+00    0.19240E+00
+   -0.68987E-01    0.17872E-01    0.15573E+00
+   -0.46451E-01    0.23665E-01   -0.31240E-01
+    0.83577E-01   -0.19161E+00    0.11932E+00
+    0.11045E-01    0.12882E+00    0.61586E-01
+   -0.14487E+00   -0.14201E+00   -0.71562E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.46026E+00   -0.17516E+01    0.32952E+01
-   -0.10111E+00   -0.34230E+01   -0.16608E+01
-    0.38094E+01   -0.44608E+00    0.38826E+00
-   -0.65207E+00   -0.27558E+01    0.25983E+01
-   -0.18328E+01   -0.22097E+01   -0.24860E+01
-    0.28918E+01    0.38641E+00   -0.25459E+01
-    0.24054E+01   -0.93585E+00    0.27839E+01
-   -0.15848E+01   -0.34580E+01    0.31750E+00
-   -0.80469E+00   -0.41971E+00   -0.37822E+01
-   -0.38027E+01    0.25187E+00   -0.20168E-01
-   -0.30471E+01    0.11770E+01   -0.19849E+01
-   -0.14522E+00    0.37816E+01    0.59059E+00
-   -0.24640E+01    0.20377E+01   -0.19606E+01
-   -0.31044E-01    0.28909E+01    0.24668E+01
-   -0.16190E+01   -0.19598E+01    0.28524E+01
-    0.86494E+00   -0.32320E+01    0.18036E+01
-   -0.25894E+01   -0.27530E+01   -0.87557E-01
-   -0.18851E+01   -0.92203E+00    0.31249E+01
-   -0.72279E+00   -0.36679E+01   -0.96745E+00
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+    0.89964E-01   -0.28234E+01   -0.24543E+01
+   -0.89107E+00    0.24222E+01   -0.28081E+01
+    0.37373E+01    0.51382E+00   -0.26376E+00
+    0.29072E+00   -0.36482E+01   -0.91117E+00
+   -0.20164E+01    0.66275E+00   -0.31333E+01
+    0.14794E+01    0.34575E+01   -0.74574E+00
+    0.34745E+01   -0.12403E+01    0.87195E+00
+   -0.21343E+00   -0.28280E+01   -0.25714E+01
+    0.19382E+01    0.20697E+01   -0.25191E+01
+    0.30182E-01    0.36533E+01    0.10326E+01
+   -0.37398E+01    0.19923E+00   -0.16876E+00
+   -0.38929E+00   -0.20581E+01   -0.31545E+01
+   -0.30528E+01   -0.18591E+01    0.13645E+01
+   -0.34778E+01    0.24496E+00   -0.16318E+01
+   -0.16170E+01    0.19086E+01    0.28331E+01
+    0.58950E+00    0.36806E+01    0.70302E+00
+    0.35783E+01    0.93108E+00    0.97621E+00
+    0.96034E+00    0.10594E+01    0.35030E+01
+    0.25589E+01    0.28613E+01   -0.29572E+00
+    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
-   -0.33155E+00    0.67789E+00   -0.15411E+01
-   -0.13974E-01   -0.51309E+00    0.19073E+01
-   -0.13643E+01   -0.20057E+01   -0.30324E+00
-    0.81833E+00    0.16224E+01    0.12636E+00
-   -0.19591E+01    0.10349E+01    0.55113E-01
-   -0.21421E+01   -0.14868E+01   -0.31679E+00
-   -0.10677E+01    0.12135E+01   -0.10281E+01
-    0.19734E+00   -0.20799E+01    0.14729E+01
-   -0.11411E+01   -0.12999E+01    0.31973E-03
+    0.10534E+01    0.94864E+00    0.87510E+00
+    0.15804E+00   -0.16322E+01    0.11194E+01
+   -0.12577E+01    0.67013E+00   -0.19853E+01
+    0.54905E+00    0.41112E+00    0.16532E+01
+   -0.17530E+01   -0.13084E+01    0.41874E+00
+   -0.39445E+00   -0.23129E+01   -0.12104E+01
+   -0.17288E+01    0.82603E+00   -0.41604E+00
+    0.27407E+00    0.25167E+01   -0.26113E+00
+   -0.16707E+01    0.45134E+00   -0.25565E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.91631E+00    0.34008E+00    0.87916E+00
-    0.64847E+00    0.99743E+00   -0.32614E-01
-   -0.46399E+00   -0.10772E+01   -0.15793E+00
+    0.41117E-01    0.10421E+01   -0.83696E+00
+    0.11042E+01   -0.20485E+00    0.12136E-01
+   -0.25987E+00   -0.25424E+00    0.10771E+01
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.73178E+00    0.29154E+01    0.17658E+00
-   -0.34379E+00    0.98886E-01    0.13285E+01
-    0.10868E+01   -0.81236E+00   -0.42430E-02
-   -0.31023E+00    0.12654E+01   -0.26737E+00
-   -0.94193E+00    0.41608E+00   -0.56626E+00
+    0.10682E+01   -0.22243E+01    0.16423E+01
+   -0.19566E+00    0.27530E+00    0.12987E+01
+   -0.11256E+00    0.70837E+00   -0.11089E+01
+    0.77910E+00   -0.10114E+01    0.58450E+00
+   -0.20968E-01    0.53920E+00    0.10083E+01
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x