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_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 ae2fc17..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 @@
-   10000.0000001719        440.067014785372        292.798901270546     
-   732.865916055918        300.000000000000     
+   10000.0000001719        26.9571851610439       -44.6176866526659     
+  -17.6605014916220        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.16031E+00    0.13166E+01   -0.51353E+00
-    0.20126E+00   -0.86636E+00   -0.21134E+00
-   -0.89588E+00    0.20164E+00    0.62358E+00
-    0.65079E+00    0.64634E+00    0.38197E+00
-   -0.11861E-01   -0.88177E+00   -0.10626E+01
-   -0.52365E-01    0.28729E+00    0.30215E+00
-   -0.84242E-01   -0.28133E+00    0.17920E+00
-    0.72137E+00   -0.57145E+00   -0.97722E+00
-   -0.53691E+00    0.96296E+00    0.17254E+01
-   -0.45922E+00   -0.25955E-01   -0.11486E+01
-    0.11681E+01   -0.36303E+00    0.12074E+01
-   -0.14515E+01   -0.58012E+00   -0.66238E+00
-    0.12107E+01    0.10521E+01   -0.27649E+00
-   -0.32089E+00   -0.49428E+00    0.16956E-01
-    0.17005E+00    0.11043E+00    0.81406E-01
-   -0.53298E+00    0.59363E-01   -0.36773E+00
-    0.41100E-01   -0.14649E+00    0.31590E+00
-   -0.40261E+00   -0.47997E+00    0.32800E+00
-   -0.46646E-01    0.21679E+00   -0.37963E-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
-   -0.99849E-01    0.29100E+00   -0.68233E+00
-   -0.73208E+00   -0.48197E+00    0.78218E-01
-   -0.48261E+00   -0.57893E+00    0.53038E+00
-    0.47394E+00   -0.76052E+00   -0.17739E+00
-    0.14707E+00   -0.88204E+00   -0.32099E+00
-   -0.10570E+00    0.46004E-01    0.55757E-01
-    0.21374E+00   -0.14540E-01    0.44776E+00
-    0.20561E-01   -0.13933E+00   -0.18671E+00
-   -0.60292E+00   -0.63620E+00    0.66475E+00
+    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
-   -0.82586E+00   -0.18525E+00   -0.53919E+00
-    0.42211E+00    0.59503E+00    0.33343E+00
-    0.74122E-02   -0.45590E+00    0.39132E+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
-    0.23996E-01   -0.13786E+00    0.19455E+00
-    0.36331E+00    0.28831E+00   -0.33587E-01
-    0.16615E+00    0.31335E+00   -0.10024E+00
-    0.12712E+00    0.67565E+00   -0.13925E-01
-    0.54465E+00    0.19078E+00   -0.52559E+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
-    0.38605E+01    0.00000E+00    0.00000E+00
-   -0.13989E+01   -0.48367E+00    0.32139E+01
-   -0.21955E+01   -0.30184E+01    0.75742E+00
-   -0.15559E+01    0.95378E+00    0.33823E+01
-   -0.26490E+01    0.20994E+01    0.13774E+01
-   -0.15780E+01   -0.54209E+00    0.36287E+01
-   -0.35965E+01   -0.51117E+00    0.69346E+00
-   -0.27538E+01    0.56322E+00    0.26349E+01
-   -0.34093E+01   -0.17768E+01    0.32390E-02
-   -0.36913E+01    0.37446E-01    0.91625E+00
-   -0.16404E+01    0.33913E+01    0.63964E+00
-   -0.18424E+01    0.28243E+01    0.16682E+01
-   -0.26755E+01   -0.15844E+01    0.20454E+01
-   -0.27790E+01   -0.22349E+01   -0.15921E+01
-    0.25234E+01   -0.22504E+01   -0.14570E+01
-   -0.23064E+01   -0.23904E+01    0.18744E+01
-    0.27571E+01   -0.19187E+01    0.38758E+00
-   -0.22605E+00   -0.16431E+01   -0.32492E+01
-    0.27719E+01   -0.24290E-01   -0.23518E+01
-    0.15139E+00    0.28304E+00   -0.37368E+01
-   -0.33070E+01    0.86916E+00   -0.17872E+01
+    0.38000E+01    0.00000E+00    0.00000E+00
+    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
-    0.74256E+00    0.15153E+01   -0.10251E-01
-    0.91815E+00    0.13424E+01    0.85266E+00
-   -0.29390E-01   -0.27354E+01   -0.28116E+00
-    0.12882E+01    0.32980E+00    0.67279E+00
-    0.38086E+00    0.17456E+01   -0.13256E+01
-   -0.42808E+00    0.26338E+01    0.23458E+00
-   -0.13863E+01   -0.13537E+01   -0.11816E+01
-    0.72401E+00   -0.17294E+01    0.15372E+01
-    0.64169E+00    0.12676E+01    0.82250E+00
+    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
-   -0.18182E+00    0.68832E+00    0.13179E+01
-   -0.87927E+00    0.45235E+00    0.27961E+00
-    0.74367E+00    0.30985E+00   -0.54327E+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
-   -0.51652E+00   -0.14351E+00    0.30605E+01
-    0.26708E+00   -0.10986E+01    0.30318E+00
-   -0.54782E+00    0.12657E+01   -0.38590E+00
-    0.18815E-01   -0.14913E+01   -0.15774E-01
-   -0.48200E-01    0.89054E+00   -0.72221E+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