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 / MD / with_constrains / Berendsen / ff_gab / 1L2Y_MD_003.rst
diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_003.rst b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_003.rst
index 4da66d5..fa6ca67 100644 (file)
--- a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_003.rst
+++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_003.rst
@@ -1,90 +1,90 @@
-   200000.000002666        31.0200821512586       -30.8436780255978     
-  0.176404125660866        300.000000000000     
+   200000.000002666        33.5665560969350       -24.3974854132226     
+   9.16907068371244        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.31871E+00   -0.32998E+00    0.22970E+00
-    0.21721E+00    0.23249E+00    0.68543E-01
-   -0.28372E-01   -0.19196E+00   -0.22834E+00
-    0.59891E-01    0.11933E+00    0.23592E+00
-    0.27087E-03    0.41134E-01   -0.20642E+00
-   -0.97856E-01   -0.61660E-01    0.12474E+00
-   -0.87035E-01   -0.74790E-01   -0.26265E+00
-    0.56924E-01    0.18367E+00    0.22612E+00
-    0.19357E+00   -0.15585E+00   -0.18036E+00
-   -0.14481E+00    0.12860E+00    0.27802E+00
-   -0.73041E-02   -0.17303E-01   -0.30043E+00
-   -0.37001E-01    0.32911E-01    0.12764E+00
-   -0.11937E+00   -0.15656E+00    0.83247E-01
-    0.16085E+00    0.25809E+00   -0.41849E-01
-    0.82936E-01   -0.15746E+00    0.14867E-01
-   -0.34136E+00   -0.10168E+00    0.27175E-01
-    0.19715E+00    0.31632E+00   -0.28655E+00
-    0.67067E-01   -0.39014E+00    0.35082E+00
-   -0.83966E-01    0.19959E+00   -0.17391E+00
+   -0.19064E+00    0.10664E+00    0.22949E+00
+    0.13962E+00    0.10431E-01    0.74680E-01
+    0.88288E-01   -0.17847E+00   -0.80797E-01
+   -0.16368E+00    0.22235E+00    0.44943E-01
+    0.97800E-01    0.26598E-01    0.20615E-01
+    0.40300E-01   -0.14334E+00   -0.18577E+00
+   -0.15110E+00    0.11379E+00    0.67289E-01
+   -0.16349E+00   -0.94832E-01    0.10364E+00
+    0.44610E+00   -0.14131E-01   -0.17957E+00
+   -0.37466E+00    0.24129E+00    0.26723E+00
+    0.23591E+00   -0.19502E+00   -0.19014E+00
+   -0.19700E+00    0.54117E-01   -0.14730E+00
+   -0.13023E+00   -0.14466E-01    0.32774E+00
+    0.24337E+00    0.12774E-01   -0.23359E+00
+   -0.49644E-01   -0.39490E-01    0.75896E-01
+   -0.41956E-01   -0.74291E-01    0.11073E+00
+   -0.37890E-01    0.22063E+00   -0.28005E+00
+    0.15090E+00   -0.24927E+00    0.18396E+00
+   -0.64823E-01    0.13884E+00   -0.38409E-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
-   -0.99488E-01   -0.49532E-01    0.12723E+00
-    0.11148E+00    0.73327E-01    0.42918E-01
-   -0.42155E-01   -0.65873E-01   -0.68205E-01
-    0.15349E-01   -0.84303E-01   -0.11863E+00
-    0.14152E-01    0.41525E-01   -0.37356E-01
-   -0.28626E-01    0.45038E-01    0.81014E-01
-   -0.17145E-01    0.25059E-01    0.10473E-02
-    0.13157E+00    0.98806E-01    0.14549E+00
-   -0.78291E-01    0.69004E-01    0.13172E+00
+   -0.62895E-01    0.10816E+00    0.11967E+00
+    0.51973E-01   -0.15506E+00    0.10954E+00
+   -0.46324E-01   -0.47391E-01   -0.54371E-01
+   -0.12322E+00   -0.95199E-01   -0.20194E+00
+    0.95169E-01   -0.65410E-02    0.16068E-01
+   -0.12346E-01   -0.82766E-02   -0.68669E-01
+   -0.12656E+00    0.13868E-01    0.12820E+00
+    0.79256E-01    0.75982E-02   -0.44008E-01
+    0.36374E-01    0.23702E+00    0.11196E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.73920E-01   -0.13471E+00    0.20299E+00
-    0.49066E-01    0.12812E+00    0.55643E-01
-    0.12448E+00   -0.10380E+00    0.12918E+00
+    0.76319E-02   -0.70263E-01    0.12422E+00
+    0.99333E-01    0.12471E+00    0.15470E+00
+    0.22708E+00   -0.16250E+00    0.76166E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.12358E+00   -0.10878E-01    0.61099E-01
-    0.33081E+00    0.15283E-01   -0.80660E-01
-   -0.11549E+00   -0.18984E+00    0.27108E+00
-    0.32189E-01    0.58471E-01   -0.16328E+00
-   -0.27896E-01   -0.19865E+00   -0.69962E-01
+   -0.37706E-01   -0.57831E-01    0.74373E-01
+    0.18756E+00   -0.30911E-01   -0.14885E+00
+   -0.40463E-01   -0.14054E+00    0.23885E+00
+   -0.14390E-01   -0.20382E-01   -0.12622E+00
+   -0.56501E-01   -0.18584E+00   -0.12156E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38605E+01    0.00000E+00    0.00000E+00
-    0.55197E+00    0.12309E+01   -0.35009E+01
-   -0.30131E+01    0.23984E+01    0.19873E+00
-    0.20784E+01    0.29318E+01    0.11601E+01
-    0.24598E+01   -0.79024E+00   -0.26835E+01
-   -0.27255E+01   -0.16292E+00   -0.26209E+01
-   -0.18345E+01    0.28977E+01    0.15965E+01
-    0.30466E+01    0.21448E+01   -0.14910E+00
-    0.16821E+00   -0.11522E+01   -0.35846E+01
-   -0.22306E+01    0.30161E+01   -0.57390E+00
-   -0.34153E+01   -0.17530E+01    0.54994E+00
-   -0.35717E+01    0.37251E-01    0.11754E+01
-    0.34354E+00   -0.12766E+01    0.34845E+01
-   -0.30079E+01    0.73701E+00    0.23528E+01
-    0.48411E+00   -0.11978E+01    0.35170E+01
-    0.89337E+00   -0.35378E+01   -0.10879E+01
-    0.18131E+01   -0.16474E+01   -0.27728E+01
-   -0.14727E+01   -0.16390E+01   -0.31769E+01
-    0.32396E+01   -0.13717E+01   -0.13713E+01
-   -0.13127E+01   -0.12684E+01   -0.33956E+01
+   -0.13831E+00   -0.29157E+01   -0.24990E+01
+   -0.27578E+01    0.17772E+01   -0.19881E+01
+    0.89881E+00   -0.18244E+01   -0.32788E+01
+   -0.11904E+01   -0.32278E+01    0.16739E+01
+   -0.28651E+01    0.19511E+01    0.14887E+01
+   -0.11247E+01    0.12501E+01   -0.33946E+01
+   -0.54083E+00   -0.35737E+01   -0.13343E+01
+   -0.31501E+01   -0.23696E+00    0.20225E+01
+   -0.20077E+01    0.14416E+01   -0.29027E+01
+    0.16141E+01    0.33711E+01    0.46422E+00
+    0.14812E+01    0.19441E+01   -0.29342E+01
+    0.37616E+01   -0.57138E+00   -0.11632E-01
+    0.39167E+00    0.29742E+01   -0.21714E+01
+    0.77987E+00    0.24765E+01    0.27932E+01
+   -0.13799E+01   -0.11610E+01    0.33284E+01
+   -0.37938E+01    0.28475E+00    0.93776E+00
+   -0.94713E-01    0.14025E+01    0.34288E+01
+   -0.61642E+00   -0.18848E+01    0.33780E+01
+   -0.63363E+00    0.32881E+01    0.17527E+01
    -0.33070E+01    0.86916E+00   -0.17872E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.21812E+00   -0.76690E+00    0.14598E+01
-   -0.82505E+00   -0.29938E+00   -0.16686E+01
-   -0.39868E+00   -0.79930E+00    0.22708E+01
-   -0.89587E-01   -0.15605E+00    0.17098E+01
-    0.13975E+01   -0.16642E+01    0.62081E+00
-   -0.13475E+01   -0.17178E+01   -0.14756E+01
-   -0.14839E+01   -0.12793E+01    0.20656E-01
-    0.18662E+01   -0.14424E+01   -0.92331E+00
-    0.11403E+00   -0.16167E+01   -0.59752E+00
+    0.30660E+00   -0.14422E+00    0.16474E+01
+   -0.49883E+00   -0.17759E+01    0.21233E+00
+   -0.18837E+01    0.16169E+01   -0.46141E-01
+    0.14309E+01    0.45956E+00   -0.10258E+01
+    0.82055E+00   -0.20390E+01   -0.53907E+00
+   -0.11466E+01    0.15932E+01    0.17668E+01
+    0.84810E+00    0.17297E+01   -0.36825E+00
+    0.17704E+00   -0.29995E+00   -0.24274E+01
+   -0.34661E+00    0.15788E+01    0.37436E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.52393E+00   -0.12622E+01   -0.17238E-01
-    0.82096E+00    0.28704E+00    0.77087E+00
-    0.41960E+00    0.71298E+00   -0.86654E+00
+    0.55600E+00    0.11923E+01    0.53657E-01
+    0.82878E+00   -0.55349E+00   -0.50059E+00
+   -0.47200E+00    0.34657E+00   -0.10168E+01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.19314E+01   -0.14650E+01    0.18397E+01
-    0.59011E+00   -0.70104E+00    0.97341E+00
-   -0.61515E-01    0.12433E+01   -0.39866E+00
-    0.51409E+00    0.48960E-01    0.11972E+01
-    0.17890E+00   -0.85022E+00   -0.76695E+00
+    0.14291E+01    0.77882E+00    0.25445E+01
+    0.27471E+00   -0.13118E+01   -0.13648E-01
+   -0.12152E+01    0.49651E+00   -0.33742E+00
+    0.13634E+01   -0.16790E+00   -0.29294E-01
+    0.98277E+00   -0.28927E+00    0.53837E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x