projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Merge branch 'devel' of mmka:unres into czarek
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_000.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
index 116f03e..5080d79 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst
@@ -1,90 +1,90 @@
-   100000.000001333        32.4550213885225       -51.2561513293638     
-  -18.8011299408414        300.000000000000     
+   10000.0000001719        435.410882866731        256.100162092213     
+   691.511044958944        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.11221E+00   -0.43285E-01   -0.13889E+00
-   -0.15759E-01   -0.18857E+00   -0.19887E+00
-   -0.20895E+00    0.18793E+00    0.29261E+00
-    0.43295E+00   -0.13764E+00   -0.11761E+00
-   -0.33528E+00    0.23137E+00   -0.29538E-02
-    0.10800E+00   -0.11622E-01    0.17368E+00
-    0.29154E+00   -0.20512E-01   -0.41685E-01
-   -0.37671E+00   -0.42355E-01   -0.73918E-01
-   -0.53054E-01   -0.10498E+00    0.80331E-01
-    0.18471E+00    0.12651E+00   -0.55817E-01
-   -0.58655E-01   -0.24581E-01   -0.61734E-01
-   -0.19560E+00    0.31378E+00    0.80455E-01
-    0.20976E+00   -0.22716E+00   -0.69896E-01
-    0.25543E-01    0.73301E-01   -0.54612E-01
-   -0.22643E-01   -0.26423E+00    0.19902E-01
-   -0.88825E-01    0.16067E+00   -0.47207E-01
-    0.11368E+00   -0.13605E-01    0.21439E-01
-   -0.87786E-01    0.63862E-01    0.10615E+00
-   -0.30894E-01    0.41167E-01    0.88068E-01
+   -0.48559E-01   -0.41938E+00   -0.12165E+00
+    0.40579E+00    0.12998E-01   -0.35444E+00
+   -0.49770E+00    0.30076E+00    0.20050E-01
+    0.18909E+00   -0.58959E+00    0.62741E+00
+    0.97227E-01   -0.24514E+00    0.24739E+00
+   -0.23220E+00   -0.22132E-01   -0.40200E+00
+   -0.95526E+00    0.14355E+01    0.52414E+00
+    0.86140E+00   -0.16472E+01   -0.38267E+00
+    0.50686E+00    0.90341E+00   -0.64695E+00
+   -0.13463E+01    0.44847E+00    0.15170E+01
+    0.55699E+00   -0.10454E+01   -0.13240E+01
+    0.80314E+00    0.56987E+00   -0.34210E+00
+   -0.52711E+00   -0.73873E+00    0.41848E+00
+   -0.14649E+00   -0.52798E-02    0.23434E+00
+    0.40319E+00    0.96529E+00    0.58455E-01
+   -0.16704E+00   -0.17197E+00   -0.18907E-01
+   -0.18582E+00   -0.23471E+00    0.38625E+00
+   -0.24670E+00    0.10692E+00   -0.73262E-01
+    0.12709E+01    0.53953E+00    0.10066E+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
-   -0.18997E+00    0.54891E-01   -0.58644E-01
-   -0.13527E-01    0.11547E+00    0.18914E-01
-    0.14599E+00    0.91981E-01    0.13160E+00
-    0.20631E+00    0.21831E-02   -0.25491E-01
-   -0.10915E+00    0.11912E+00    0.72133E-01
-    0.13182E+00   -0.79210E-01    0.12751E+00
-   -0.50624E-01    0.13101E+00   -0.10002E+00
-   -0.28875E+00    0.90369E-01    0.11023E+00
-   -0.10610E+00    0.99687E-01    0.54635E-02
+   -0.57479E+00   -0.38637E+00    0.14814E+00
+    0.62237E-01    0.34655E+00   -0.28293E-01
+   -0.66614E+00   -0.12526E+00    0.63380E+00
+   -0.30880E+00   -0.40537E+00    0.61128E+00
+    0.12477E+00   -0.16656E-01    0.16761E+00
+   -0.34138E+00    0.28038E+00   -0.37075E+00
+    0.19084E+00   -0.69021E-01   -0.98328E-02
+    0.64777E+00   -0.87818E+00   -0.47531E+00
+   -0.34039E+00    0.38682E+00   -0.25419E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.14407E-01   -0.24930E-01    0.53631E-01
-    0.17479E+00   -0.12205E+00   -0.36548E-01
-    0.16595E+00   -0.17925E-01    0.15703E+00
+    0.96678E-01    0.56161E-01    0.24530E+00
+   -0.60527E+00   -0.15512E+00   -0.97489E-01
+   -0.29929E+00    0.10996E+01    0.17733E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.18374E-02    0.34029E-01    0.30558E-01
-   -0.11783E-01    0.44438E-01    0.73685E-01
-   -0.83195E-01    0.34068E-03    0.14963E+00
-    0.16355E+00    0.50717E-01   -0.42388E-01
-    0.18208E-01   -0.31335E+00   -0.15720E+00
+    0.13669E+00   -0.54350E+00    0.24174E+00
+    0.55274E-02   -0.73645E+00    0.58415E-01
+   -0.27832E+00   -0.28733E+00   -0.39852E+00
+    0.52591E+00   -0.23417E+00   -0.37588E+00
+   -0.71809E+00   -0.50026E+00    0.88936E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.38000E+01    0.00000E+00    0.00000E+00
-   -0.18202E-01   -0.17550E+01   -0.33788E+01
-   -0.35342E+01    0.12350E+01   -0.87718E+00
-    0.10445E+01    0.14835E+01   -0.33273E+01
-   -0.15178E+01   -0.26127E+01   -0.21989E+01
-   -0.32183E+01    0.31243E+00    0.19483E+01
-    0.43875E+00    0.37438E+01    0.33305E+00
-    0.43957E+00    0.52608E+00   -0.37430E+01
-   -0.25678E+01   -0.26830E+01   -0.69487E+00
-   -0.28885E+01    0.22643E+01    0.93461E+00
-    0.13227E+01    0.35585E+01   -0.17638E+00
-    0.60526E+00    0.10730E+01    0.36467E+01
-   -0.34256E+01   -0.91417E+00    0.12911E+01
-    0.71548E+00   -0.36990E+01    0.60925E+00
-   -0.90082E+00   -0.17407E+01    0.32563E+01
-    0.33414E+01    0.94002E+00    0.16115E+01
-    0.14402E+01    0.33633E+01    0.10042E+01
-    0.20531E+01    0.20572E+01   -0.24922E+01
-    0.36944E+01    0.53976E+00    0.67093E+00
-    0.19660E+01    0.31913E+01   -0.81247E+00
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+    0.38605E+01    0.00000E+00    0.00000E+00
+   -0.15487E+01   -0.33205E+01   -0.12415E+01
+    0.89073E-01   -0.32089E+01    0.23124E+01
+    0.20253E+01   -0.21773E+01    0.22596E+01
+   -0.25392E+01   -0.28349E+01    0.98888E+00
+    0.86237E+00   -0.22344E+01   -0.30610E+01
+   -0.61880E+00   -0.36462E+01   -0.17878E+00
+   -0.26305E+01   -0.22142E+01   -0.18530E+01
+   -0.18788E+01    0.14089E+00   -0.34685E+01
+    0.22745E+01    0.29984E+01   -0.77700E+00
+   -0.20693E+00    0.35909E+01    0.88320E+00
+    0.10145E+01    0.22478E+01   -0.28804E+01
+    0.29134E+01    0.43549E+00   -0.25653E+01
+   -0.43185E+00   -0.32055E+01   -0.17786E+01
+    0.27205E+01    0.14860E+01   -0.24854E+01
+    0.15972E+01    0.20581E+01   -0.27289E+01
+   -0.34081E+01    0.40560E+00   -0.15563E+01
+   -0.34995E+01   -0.89942E+00    0.13877E+01
+   -0.30195E+01   -0.22135E+01   -0.10080E+01
+   -0.14221E+01    0.87165E+00    0.32939E+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
-    0.12043E+01   -0.10539E+01    0.44421E+00
-    0.57550E-01   -0.16542E+01   -0.10293E+01
-   -0.11010E+01    0.19228E+01    0.11176E+01
-    0.17430E+01    0.37692E+00   -0.17340E+00
-    0.17460E+01   -0.13325E+01    0.50944E+00
-   -0.21072E+01   -0.91537E+00    0.11239E+01
-    0.38160E+00    0.15285E+01    0.11079E+01
-    0.23167E+01    0.70192E+00    0.57086E+00
-   -0.36857E+00   -0.15912E+01    0.48750E+00
+   -0.92388E+00    0.95131E+00    0.14649E+01
+    0.50177E+00   -0.79002E+00   -0.18543E+01
+    0.25464E+01    0.60062E+00   -0.65615E+00
+    0.95123E+00    0.79105E+00    0.15663E+01
+   -0.50640E+00    0.58849E-01    0.22488E+01
+    0.23477E+01    0.90974E+00   -0.84938E+00
+    0.16497E+01    0.50552E+00    0.12341E+01
+   -0.20452E+01    0.10182E+01   -0.73622E+00
+   -0.17553E+01   -0.52511E+00    0.27919E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.53569E-01    0.11908E+01   -0.58136E+00
-   -0.82645E+00    0.64628E+00   -0.37193E+00
-    0.76009E+00   -0.78371E+00   -0.66794E-01
+   -0.10142E+01    0.86564E+00   -0.12779E+00
+   -0.12246E+01   -0.14750E+00   -0.35633E+00
+    0.69624E+00   -0.10259E+01    0.18287E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.16566E+01   -0.14580E+01   -0.19866E+01
-   -0.18308E+00   -0.60338E+00    0.12012E+01
-   -0.41793E+00    0.11907E+01    0.29004E+00
-    0.44388E-02   -0.11454E+01   -0.72716E+00
-   -0.85406E+00    0.65317E+00    0.48906E+00
+    0.44654E+00    0.31811E+01    0.53906E-02
+    0.10054E+01   -0.52802E+00   -0.87292E+00
+    0.85287E-01    0.76649E+00   -0.70984E+00
+    0.10057E+01   -0.68713E+00   -0.38757E+00
+    0.10844E+01    0.33260E+00    0.72011E-01
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x