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 / VTS / ff_gab / outputs / 1L2Y_micro_003.rst
diff --git a/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro_003.rst b/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro_003.rst
index f9d5df2..3f5bbe7 100644 (file)
--- a/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro_003.rst
+++ b/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro_003.rst
@@ -1,90 +1,90 @@
-   10000.0000001719        25.5609058508237       -46.9724409242854     
-  -21.4115350734617        300.000000000000     
+   10000.0000001719        23.2875205819816       -51.7032967834600     
+  -28.4157762014785        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.83038E-01    0.64631E-01    0.11249E+00
-   -0.53917E-01    0.79364E-01    0.85240E-02
-   -0.20120E+00    0.76480E-01    0.70881E-01
-    0.16111E+00   -0.20863E+00    0.23301E-01
-    0.92813E-01    0.10677E+00    0.24198E-01
-    0.57253E-01   -0.33727E-01   -0.27066E-01
-   -0.58501E-01    0.10295E+00    0.21061E-01
-   -0.14779E+00   -0.32260E+00   -0.19517E-01
-   -0.18410E-01    0.17519E+00   -0.13915E+00
-    0.31442E+00   -0.10440E-01   -0.36024E-02
-   -0.74618E-01   -0.33222E-01   -0.14132E+00
-   -0.11021E+00    0.76021E-01    0.20032E+00
-    0.14251E+00   -0.45411E-01    0.10473E+00
-   -0.10150E+00    0.88700E-01   -0.16388E+00
-    0.10490E+00    0.99057E-02    0.30596E-01
-   -0.12062E+00    0.35697E-01   -0.13704E-01
-   -0.94570E-01   -0.17797E+00   -0.73060E-02
-    0.27979E+00   -0.27485E-01    0.27741E+00
-   -0.35167E+00    0.16638E+00   -0.32037E-01
+   -0.16292E+00   -0.50148E-01    0.11209E-01
+    0.52838E-01   -0.57903E-01    0.96915E-01
+    0.11634E+00    0.90123E-01   -0.86343E-01
+   -0.13142E-01    0.16891E-01    0.23451E-01
+   -0.68021E-01   -0.94906E-01   -0.12518E-01
+    0.11027E+00    0.20049E-01   -0.86230E-01
+   -0.13840E+00   -0.87277E-01    0.31275E-01
+    0.10147E+00   -0.11292E-01    0.83365E-01
+   -0.79957E-01    0.13301E+00    0.31064E-01
+    0.35584E-02    0.45459E-01    0.17139E+00
+    0.58526E-01   -0.11504E+00   -0.35916E+00
+    0.69806E-01    0.71305E-01    0.23801E+00
+   -0.13883E+00   -0.62336E-02   -0.23593E+00
+   -0.22439E+00   -0.22530E+00    0.25858E+00
+    0.32397E+00    0.95764E-01   -0.19605E+00
+   -0.49145E-01    0.21829E+00    0.12285E+00
+    0.41734E-01   -0.28166E+00   -0.25779E+00
+    0.63257E-01    0.19142E+00    0.68557E-01
+   -0.23918E+00   -0.12381E+00    0.20113E+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
-    0.92781E-01   -0.33242E-01    0.12737E+00
-   -0.22422E+00    0.43403E-01    0.11750E+00
-    0.16498E-01   -0.20211E-01   -0.65909E-01
-    0.24038E+00   -0.17014E+00   -0.11014E+00
-   -0.85400E-02    0.21410E-01    0.13103E-01
-   -0.46217E-01   -0.30490E-01   -0.64410E-01
-   -0.15150E+00   -0.67917E-01   -0.13282E+00
-   -0.13775E+00   -0.13163E+00   -0.12315E+00
-    0.53072E-01    0.18552E+00   -0.15940E+00
+   -0.20384E+00   -0.11760E-01   -0.72177E-01
+    0.13100E+00   -0.12838E+00    0.10299E-01
+    0.28079E-01   -0.11987E-01   -0.13461E+00
+   -0.18884E+00   -0.17856E+00    0.77369E-01
+   -0.36808E-01   -0.16565E+00    0.41894E-02
+    0.11156E-01    0.19333E-01    0.42156E-01
+   -0.69591E-01   -0.50650E-01    0.25559E-01
+    0.23503E-01    0.86013E-01    0.12280E+00
+   -0.27427E-01    0.12993E+00   -0.14122E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.73933E-01    0.16503E+00    0.14000E+00
-   -0.27488E-01   -0.82660E-01    0.43149E-01
-   -0.17451E+00    0.13432E+00   -0.19643E+00
+   -0.33224E-01   -0.53696E-01    0.22300E+00
+    0.27011E-01   -0.51092E-02   -0.20723E+00
+    0.28992E-01    0.57503E-01    0.58892E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.90864E-01   -0.78813E-01    0.36515E-01
-   -0.11931E-02   -0.82762E-01    0.16975E+00
-    0.96292E-01   -0.69834E-02    0.12430E+00
-   -0.68113E-01    0.13719E+00   -0.16416E+00
-    0.25906E+00    0.23425E-01   -0.19763E+00
+   -0.12151E-01    0.31278E-01    0.25446E-01
+    0.83797E-02   -0.43335E-01   -0.12278E+00
+   -0.72652E-01    0.19367E+00    0.27737E-01
+    0.81912E-01   -0.67001E-01    0.46361E-01
+    0.18774E+00   -0.54853E-01   -0.15554E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.29695E+00    0.38157E+00   -0.38307E+01
-   -0.28374E+01    0.25258E+01   -0.14373E+00
-    0.15738E+01    0.13101E+01   -0.32192E+01
-   -0.15289E+01   -0.30147E+01   -0.17216E+01
-   -0.31751E+01    0.49318E+00    0.20784E+01
-   -0.77948E+00    0.33739E+01   -0.14265E+01
-    0.87021E+00   -0.10735E+01   -0.35217E+01
-   -0.26698E+01   -0.27260E+01   -0.12168E+00
-   -0.26732E+01    0.26188E+01   -0.51188E+00
-   -0.11100E+00    0.19641E+01    0.32413E+01
-   -0.11134E+01   -0.23288E+01    0.27967E+01
-   -0.25431E+01   -0.16974E+01   -0.23532E+01
-    0.22443E+01   -0.29724E+01   -0.54262E+00
-   -0.14950E+01   -0.31175E+01    0.15603E+01
-    0.13986E+01    0.49866E+00    0.34418E+01
-   -0.14800E+01    0.20700E+01    0.28662E+01
-    0.60647E+00    0.37127E+01   -0.53628E+00
-    0.26746E+01    0.15260E+01    0.23514E+01
-    0.16235E+00    0.37841E+01    0.13220E+00
+    0.40409E-01   -0.27328E+01   -0.25935E+01
+   -0.13283E+01    0.23008E+01   -0.26479E+01
+    0.32751E+01    0.19463E+01   -0.26498E+00
+    0.19026E+01   -0.32342E+01   -0.49311E-01
+   -0.24616E+01   -0.13494E+01   -0.25527E+01
+    0.77961E+00    0.30530E+01   -0.20533E+01
+    0.36824E+01   -0.11009E+01   -0.19817E+00
+   -0.10795E+01   -0.36251E+01   -0.29666E+00
+   -0.39247E+00    0.32766E+00   -0.37762E+01
+   -0.27336E+01    0.26357E+01   -0.69594E+00
+   -0.28555E+01   -0.17187E+01    0.19264E+01
+    0.61701E+00   -0.33399E+01   -0.16650E+01
+   -0.22337E+01   -0.18841E+01    0.23565E+01
+   -0.31152E+01   -0.11194E+01   -0.17761E+01
+   -0.23268E+01    0.29661E+01    0.68372E+00
+    0.55695E+00    0.35944E+01   -0.10094E+01
+    0.10915E+01    0.32969E+01    0.14999E+01
+    0.12262E+00    0.31439E+01   -0.22545E+01
+    0.26958E+01    0.17791E+01    0.19791E+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
-    0.62164E+00   -0.12683E+01    0.87684E+00
-    0.99781E+00   -0.10976E+01   -0.12618E+01
-   -0.23001E+01    0.80542E+00    0.74747E+00
-    0.16839E+01    0.25275E+00   -0.36561E+00
-    0.48289E-01   -0.19978E+01    0.95995E+00
-   -0.22052E+01   -0.44599E+00    0.13513E+01
-   -0.31438E+00    0.10717E+01    0.15506E+01
-    0.21499E+01   -0.27178E+00   -0.13183E+01
-   -0.39102E+00    0.28224E+00    0.16619E+01
+    0.65066E+00    0.52604E+00    0.14151E+01
+   -0.25867E+00   -0.13508E+01   -0.14207E+01
+   -0.20310E+01   -0.38599E+00   -0.14044E+01
+    0.36197E+00    0.12214E+01    0.11793E+01
+   -0.15683E+00    0.31876E+00    0.21984E+01
+   -0.21559E+01   -0.82833E+00   -0.11981E+01
+   -0.17228E+01    0.57584E-01   -0.90918E+00
+    0.41116E+00    0.20094E+01    0.15215E+01
+   -0.13876E+01   -0.96893E+00    0.36342E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.75102E+00    0.47885E+00    0.92584E+00
-   -0.89632E+00   -0.97796E-01   -0.63280E+00
-    0.10566E+01   -0.33839E+00    0.10036E+00
+   -0.97112E+00    0.19684E+00   -0.90991E+00
+    0.11242E+01    0.70670E-01   -0.78101E-01
+    0.93213E+00    0.59405E+00    0.31303E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.29453E+01    0.37760E+00    0.15586E+00
-    0.10996E+01   -0.92769E+00    0.27173E+00
-   -0.12369E+01    0.92072E-01    0.54588E+00
-    0.77621E+00   -0.93755E+00   -0.61616E+00
-   -0.18629E+00    0.42397E+00    0.10433E+01
+    0.16032E-01    0.17261E+01    0.24550E+01
+   -0.12156E+01   -0.32822E+00   -0.55841E+00
+    0.80713E+00   -0.79301E+00    0.78264E+00
+   -0.12116E+01    0.24071E+00    0.50378E+00
+    0.17674E-01    0.50396E+00    0.10134E+01
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x