projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Poprawione przyklady do pola ff_gab (zmieniony potencjal SIDEPAR na: sc_GB_opt.1gab_3...
[unres.git] / examples / unres / MD / microcanonical / RESPA / ff_gab / outputs / 1L2Y_micro_007.rst
diff --git a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_007.rst b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_007.rst
index 05364f0..8bff12d 100644 (file)
--- a/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_007.rst
+++ b/examples/unres/MD/microcanonical/RESPA/ff_gab/outputs/1L2Y_micro_007.rst
@@ -1,90 +1,90 @@
-   10000.0000001719        29.7304088031771       -42.3867575090913     
-  -12.6563487059142        300.000000000000     
+   10000.0000001719        30.8236756378785       -50.4757879483026     
+  -19.6521123104241        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.23024E+00   -0.35811E+00   -0.33754E-01
-    0.18972E+00    0.14679E+00   -0.17645E+00
-   -0.10651E+00   -0.24177E-01    0.46564E-01
-    0.60786E-01   -0.24515E-01    0.11907E+00
-   -0.18430E+00    0.13598E+00   -0.53485E-01
-    0.32560E+00   -0.20198E+00   -0.65990E-01
-   -0.28827E+00    0.85551E-01    0.29525E+00
-    0.14580E+00   -0.20025E+00   -0.30586E+00
-    0.16075E-01    0.17975E+00    0.21918E+00
-   -0.12987E-01    0.15206E+00   -0.12029E+00
-   -0.13045E-01    0.89274E-01    0.22988E-01
-    0.92667E-01   -0.35382E+00   -0.15059E-01
-   -0.46594E+00    0.45771E+00    0.49601E-01
-    0.49565E+00   -0.52265E+00   -0.10005E+00
-   -0.21823E+00    0.33902E+00    0.53978E-01
-    0.65253E-01   -0.39248E+00   -0.54254E-01
-    0.31243E-01    0.27635E+00    0.66400E-01
-   -0.14522E+00    0.32923E-01   -0.13454E+00
-    0.18224E+00   -0.17084E+00    0.16165E+00
+   -0.89002E-01    0.64367E-01    0.11999E+00
+    0.30331E-01   -0.74301E-01    0.13100E+00
+   -0.26633E+00   -0.16149E+00   -0.25273E+00
+    0.46866E+00    0.38214E+00    0.23679E+00
+   -0.33374E+00   -0.27750E+00    0.13281E+00
+   -0.43165E-01    0.12434E+00   -0.11854E+00
+    0.16075E+00   -0.20858E+00    0.35026E-01
+   -0.53107E-01    0.28122E+00   -0.27025E+00
+    0.76802E-01   -0.79127E-01    0.80221E-01
+    0.26087E+00    0.45669E-02    0.15030E+00
+   -0.24609E+00    0.86480E-01   -0.99134E-01
+   -0.20882E+00   -0.18226E+00   -0.12889E-01
+    0.45186E+00    0.26684E+00   -0.90665E-02
+   -0.30610E+00   -0.10233E+00    0.93690E-01
+   -0.16620E-01   -0.11595E+00   -0.16926E+00
+    0.49204E-02    0.38486E-01    0.15367E-02
+   -0.11913E+00   -0.38915E-01    0.88115E-01
+    0.11236E+00    0.61221E-01   -0.14507E-01
+    0.34801E+00    0.23218E-01   -0.43857E-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
-    0.50941E-01   -0.23032E+00   -0.41014E-01
-   -0.85581E-01    0.11109E+00   -0.38236E-01
-   -0.31084E-01    0.14278E-01    0.22112E+00
-   -0.26579E-01    0.24904E-01    0.98121E-01
-    0.22828E-01    0.42311E-03    0.17089E-01
-    0.90098E-01    0.44410E-06    0.43455E-01
-   -0.61645E-01    0.48330E-01   -0.99887E-02
-    0.83650E-02   -0.37447E-01   -0.11853E+00
-   -0.37451E-01    0.17480E+00   -0.54155E-01
+   -0.34042E-01    0.16970E-01    0.27431E-01
+   -0.68383E-01   -0.82034E-02    0.55296E-01
+    0.16056E-01    0.10120E+00   -0.14702E+00
+    0.27963E+00    0.32897E-01    0.14438E+00
+   -0.14431E+00   -0.18689E+00   -0.94273E-01
+    0.45486E-01    0.15807E+00   -0.17661E+00
+    0.21519E+00    0.59489E-01    0.24181E-01
+    0.37781E-02    0.84108E-01   -0.13068E+00
+   -0.53883E-01   -0.95342E-01    0.22207E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.34317E-01   -0.23841E-02    0.22746E-01
-   -0.17007E+00    0.13875E+00   -0.10547E+00
-    0.19720E+00   -0.19495E+00    0.45083E-01
+   -0.61865E-01   -0.10772E+00    0.12661E-01
+    0.29171E+00    0.15866E+00    0.18687E-01
+   -0.11522E+00   -0.15972E+00    0.13755E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.61253E-01   -0.34942E-01    0.19241E+00
-    0.51451E-01    0.23050E+00   -0.51470E-01
-   -0.24612E-01    0.14335E-01   -0.24574E-01
-    0.23314E-01    0.60285E-02    0.95299E-01
-   -0.22710E+00    0.14775E+00    0.33889E-01
+    0.83331E-02    0.89711E-01   -0.19027E-02
+   -0.94233E-01    0.11520E+00    0.16065E+00
+    0.15360E+00    0.23377E+00    0.23157E-02
+    0.75181E-01    0.11611E-01    0.32189E-01
+   -0.27271E+00   -0.26551E-01    0.48416E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.24031E+01   -0.18599E+01    0.22618E+01
-    0.34626E+01    0.10940E+01    0.11359E+01
-    0.87546E+00   -0.29120E+01    0.22675E+01
-    0.11948E+01   -0.18031E+01   -0.30938E+01
-    0.14222E+01    0.32100E+01   -0.14232E+01
-    0.19482E+01    0.72939E+00    0.31860E+01
-    0.23640E+01   -0.29286E+01   -0.58669E+00
-    0.12863E+01    0.13974E+01   -0.32756E+01
-    0.27050E+01    0.19912E+01    0.18581E+01
-   -0.46727E+00    0.11491E+01    0.36161E+01
-   -0.32637E+01    0.20386E+01   -0.17569E+00
-    0.64944E-01    0.11434E+01   -0.36223E+01
-   -0.37328E+01    0.55308E+00   -0.24506E+00
-   -0.28253E+01    0.24510E+01   -0.69067E+00
-   -0.16231E+01    0.16934E+01    0.29972E+01
-   -0.23131E+00   -0.21465E+01    0.30893E+01
-   -0.26311E+01   -0.28493E+01    0.11491E+00
-   -0.22410E+01   -0.11858E+01    0.28094E+01
-    0.23326E+00   -0.36479E+01   -0.10040E+01
+    0.87317E+00    0.32374E+01   -0.18439E+01
+    0.13399E+01   -0.45600E+00   -0.35590E+01
+   -0.33743E+01   -0.10534E+01   -0.14111E+01
+   -0.16209E+01    0.30009E+01    0.15063E+01
+    0.27301E+01    0.21964E+01   -0.12936E+01
+    0.48341E+00   -0.16395E+01   -0.33636E+01
+   -0.37195E+01    0.55711E+00   -0.85703E+00
+    0.21516E+00    0.35512E+01    0.12941E+01
+    0.18212E+01    0.10638E+01   -0.32340E+01
+    0.33989E+01   -0.15561E+01   -0.47505E+00
+    0.22952E+01   -0.15297E+00    0.30120E+01
+    0.49282E+00    0.37017E+01   -0.28252E-01
+   -0.35930E+01    0.70688E+00    0.10447E+01
+    0.24331E+00    0.23845E+01    0.29093E+01
+    0.16500E+01   -0.24319E+01    0.24201E+01
+    0.30804E+01   -0.19484E+01   -0.99187E+00
+   -0.46361E+00   -0.36998E+01    0.59787E+00
+    0.16189E+01   -0.30360E+00    0.34180E+01
+   -0.24218E+00   -0.38041E+01   -0.33125E+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
-    0.10827E+01    0.12126E+01   -0.59831E+00
-   -0.22386E+00   -0.14367E+01    0.12512E+01
-    0.37583E+00    0.23720E+01    0.32958E+00
-   -0.99311E+00   -0.14966E+00    0.14816E+01
-   -0.15795E+01   -0.11438E+01   -0.11229E+01
-   -0.23155E+01    0.47286E+00   -0.10378E+01
-   -0.50091E+00    0.29327E+00    0.17902E+01
-   -0.14336E+01   -0.20609E+01   -0.38718E-01
-   -0.14529E+01    0.17810E+00   -0.91646E+00
+    0.30231E+00   -0.95350E+00   -0.13019E+01
+    0.50696E+00    0.18567E+01   -0.13877E+00
+    0.89170E+00   -0.23229E+01    0.88145E-01
+   -0.15949E+00   -0.16839E+01   -0.22901E+00
+   -0.13520E+00    0.12162E+01    0.18197E+01
+    0.15651E+01    0.20220E+01    0.97815E-01
+    0.16854E+01   -0.60348E+00    0.76594E+00
+   -0.10592E+01   -0.12753E+01    0.19799E+01
+    0.46952E+00    0.11933E+01    0.11398E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.16997E+00    0.13391E+01    0.19279E-01
-    0.15222E+00   -0.76407E+00   -0.88842E+00
-   -0.15231E+00   -0.11047E+01    0.38191E+00
+    0.91955E+00   -0.49014E+00   -0.77527E+00
+   -0.80794E-02    0.59224E+00   -0.10220E+01
+   -0.29276E+00   -0.11096E+01   -0.17908E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.27432E+01    0.12903E+01    0.32805E+00
-    0.32524E+00    0.12063E+01    0.47618E+00
-    0.81596E+00   -0.10171E+01    0.24227E+00
-   -0.11520E+01    0.40354E+00   -0.62058E+00
-   -0.38688E+00   -0.10200E+01   -0.36835E+00
+   -0.28308E+01   -0.98067E+00    0.41211E+00
+    0.66784E+00    0.98724E+00    0.71598E+00
+   -0.38083E+00   -0.17656E+00   -0.12886E+01
+   -0.11962E+01    0.22353E-01    0.54957E+00
+   -0.40005E+00   -0.50039E+00   -0.98637E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x