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 / Langevin / ff_gab / 1L2Y_MD_005.rst
diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_005.rst b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_005.rst
index a6d699b..7a64be2 100644 (file)
--- a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_005.rst
+++ b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_005.rst
@@ -1,90 +1,90 @@
-   200000.000002666        41.2128453202664       -40.5221634859518     
-  0.690681834314603        300.000000000000     
+   200000.000002666        48.9829772049524       -25.8549344668965     
+   23.1280427380559        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.72441E-01   -0.19698E+00    0.23438E+00
-    0.50379E-01   -0.88150E-02   -0.93903E-01
-    0.23759E+00   -0.10750E+00    0.25043E+00
-   -0.10559E+00    0.55317E-01   -0.97494E-02
-   -0.24463E+00    0.12768E-01   -0.75275E-01
-    0.31975E+00    0.11070E+00   -0.32699E+00
-   -0.98613E-01   -0.77618E-01    0.23103E+00
-   -0.11191E+00    0.28848E-01    0.13807E+00
-   -0.88517E-02   -0.17223E+00    0.55284E-02
-   -0.11021E+00    0.34219E-01    0.52010E-01
-    0.16943E-01    0.23144E+00   -0.10408E+00
-    0.23472E+00   -0.25831E+00   -0.14918E+00
-   -0.92719E-01    0.11598E+00   -0.76435E-01
-   -0.31718E+00   -0.56950E-01    0.48172E+00
-    0.16512E+00    0.15873E+00   -0.58063E+00
-    0.30572E+00   -0.11299E+00    0.29267E+00
-   -0.45690E+00   -0.10156E+00   -0.90455E-01
-    0.30585E+00    0.83703E-01    0.22180E+00
-    0.12071E+00    0.12602E+00   -0.18774E-01
+    0.28237E+00   -0.98405E-01    0.93148E-01
+    0.12925E+00    0.13088E+00    0.12930E+00
+   -0.38446E+00    0.21805E-01   -0.22466E+00
+    0.27596E+00   -0.24964E+00    0.13398E+00
+   -0.22314E+00    0.12796E+00   -0.48785E-01
+    0.98448E-01    0.22836E+00   -0.21227E+00
+    0.10812E+00   -0.10742E+00    0.63444E-01
+   -0.23783E+00   -0.14301E+00    0.35127E-02
+    0.22329E+00    0.71556E-01    0.14494E+00
+   -0.10627E+00    0.13417E+00    0.39339E-01
+    0.34618E+00   -0.13209E+00   -0.32934E-01
+   -0.36130E+00   -0.12716E+00    0.50247E-01
+   -0.87455E-01   -0.53092E-01   -0.22520E-01
+    0.11714E-01    0.50525E+00   -0.43120E+00
+   -0.21085E-01   -0.54440E+00    0.13629E+00
+    0.13064E+00   -0.21947E-01    0.35305E+00
+   -0.27301E-01    0.35967E+00   -0.78202E-01
+    0.40680E+00    0.67106E-01   -0.40041E-01
+   -0.33638E+00    0.19121E+00    0.19868E+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
-    0.25836E+00   -0.91210E-01    0.16024E+00
-    0.71178E-01   -0.11361E+00    0.17635E-02
-    0.32731E-01    0.30687E-01   -0.38466E-01
-   -0.26059E+00    0.20942E+00   -0.10764E+00
-   -0.15383E+00   -0.12810E+00   -0.40484E-01
-    0.10604E+00   -0.40421E-01   -0.29482E-01
-   -0.13241E+00   -0.24774E+00    0.23399E+00
-   -0.14737E+00   -0.56045E-01    0.83870E-01
-    0.35111E-01    0.30482E-01   -0.20838E+00
+    0.18672E+00    0.31319E-01    0.13922E+00
+   -0.70927E-01    0.60860E-02   -0.94987E-01
+   -0.17982E+00    0.27265E-01   -0.14089E+00
+    0.12850E+00   -0.15226E-01    0.76936E-01
+   -0.51833E-01    0.32150E+00    0.18643E-01
+   -0.32903E-01    0.13736E-01   -0.11483E-01
+    0.13622E+00    0.75332E-02    0.12784E+00
+   -0.12951E+00   -0.67968E-03    0.60840E-01
+    0.20827E+00   -0.47951E-01    0.16839E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.11484E+00   -0.44779E-01   -0.17391E+00
-   -0.19424E+00    0.11149E+00    0.10068E+00
-   -0.87443E-01    0.86624E-01    0.10715E+00
+   -0.24572E+00   -0.31800E-01    0.15419E-01
+   -0.14841E+00   -0.42040E-01    0.10712E+00
+    0.44369E-01    0.32595E+00   -0.49591E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.70061E-01   -0.16480E+00    0.17487E+00
-   -0.21999E+00   -0.78176E-01    0.11677E-01
-    0.12718E+00    0.23230E+00    0.28578E-01
-   -0.19657E+00    0.90539E-01   -0.18325E+00
-    0.90121E-01   -0.74290E-01   -0.22183E+00
+    0.12451E+00    0.21281E+00    0.32241E+00
+   -0.30488E-01    0.17684E+00   -0.10460E-02
+    0.53457E-01   -0.18130E+00   -0.15792E-01
+   -0.25414E+00   -0.21207E+00   -0.92992E-01
+    0.91238E-01   -0.35140E+00    0.11095E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.55357E+00    0.35412E+01   -0.12912E+01
-   -0.37304E+01    0.53554E+00    0.74385E+00
-    0.12518E+01    0.20754E+01    0.28493E+01
-    0.19532E+01    0.22633E+01   -0.23203E+01
-   -0.29541E+01    0.26450E-01   -0.24159E+01
-   -0.22197E+01    0.11325E+01    0.28266E+01
-    0.24115E+01    0.28648E+01    0.62352E+00
-   -0.36584E+00    0.11659E+01   -0.36049E+01
-   -0.25268E+01    0.26983E+01    0.91951E+00
-   -0.14924E+01   -0.15713E+01    0.31183E+01
-   -0.26286E+01   -0.24587E+01   -0.13792E+01
-   -0.71660E+00    0.19283E+01   -0.32726E+01
-    0.23702E+01   -0.19709E+01   -0.21726E+01
-   -0.23963E+01   -0.25272E+01   -0.15534E+01
-    0.81654E+00   -0.28875E+01    0.23410E+01
-   -0.76740E+00   -0.17991E+01    0.32952E+01
-    0.81653E+00    0.15698E+01    0.34229E+01
-    0.17916E+01   -0.22958E+01    0.24817E+01
-   -0.12330E+00    0.22540E+01    0.32297E+01
+    0.52587E+00   -0.13024E+01   -0.34802E+01
+   -0.14404E+01    0.31492E+01   -0.16175E+01
+    0.11001E+01   -0.65228E+00   -0.35334E+01
+   -0.25266E+01   -0.28265E+01   -0.44601E+00
+   -0.25040E+01    0.21222E+01    0.18571E+01
+    0.86698E+00    0.28894E+01   -0.23923E+01
+   -0.12411E+01   -0.17240E+01   -0.29885E+01
+   -0.34047E+01   -0.68769E+00    0.15714E+01
+   -0.14532E+01    0.30655E+01   -0.16912E+01
+    0.24354E+01    0.22964E+01   -0.18453E+01
+    0.15140E+01    0.12460E+01    0.33041E+01
+   -0.30845E+01   -0.97019E+00    0.21481E+01
+    0.18537E+01   -0.13406E+01    0.30970E+01
+    0.43884E+00    0.18498E+01    0.32010E+01
+    0.35834E+01    0.13608E+01   -0.11052E+00
+    0.17159E+01    0.27129E+01   -0.19395E+01
+    0.18697E+00   -0.77456E+00   -0.37386E+01
+    0.30974E+01   -0.11665E+01   -0.20690E+01
+    0.87788E+00    0.22833E+01   -0.29284E+01
     0.38000E+01   -0.25738E-29   -0.46537E-14
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.95717E+00   -0.69350E+00   -0.12095E+01
-    0.11219E+01   -0.16352E+00   -0.15560E+01
-   -0.21204E+01    0.13574E+01   -0.12281E+00
-    0.88906E+00   -0.79093E+00    0.12833E+01
-    0.17799E+01   -0.12427E+01    0.50310E+00
-    0.10539E+01    0.79980E+00   -0.22308E+01
-   -0.95205E+00   -0.24773E+00    0.16454E+01
-    0.24296E+01    0.43073E+00   -0.68293E+00
-   -0.15035E+01   -0.84142E+00    0.10206E+00
+   -0.30824E+00    0.14984E+01    0.82204E+00
+   -0.16925E+00   -0.19232E+01    0.47654E-01
+    0.22221E+00    0.23874E+01   -0.64389E+00
+    0.18279E+01   -0.64570E-01   -0.64742E-01
+   -0.30199E+00   -0.15800E+01    0.14944E+01
+    0.66549E+00   -0.86786E+00    0.23811E+01
+    0.14479E+01    0.28529E+00   -0.12768E+01
+    0.88348E+00   -0.23081E+01   -0.71727E+00
+    0.27761E+00    0.12467E+01    0.10349E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.31494E+00   -0.16523E+00    0.12334E+01
-   -0.63461E+00    0.99711E+00   -0.29085E+00
-    0.78902E+00   -0.81630E+00    0.42454E+00
+    0.12225E+01    0.55288E+00   -0.50001E+00
+   -0.93257E+00   -0.58102E+00   -0.20476E+00
+    0.99433E+00    0.12563E+00   -0.31447E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.10953E+01   -0.13766E+01   -0.24916E+01
-    0.64974E+00   -0.81913E+00   -0.81785E+00
-   -0.13012E+01    0.13256E-01    0.22976E+00
-    0.10899E+01    0.45317E+00   -0.63835E+00
-   -0.75292E+00    0.77377E+00   -0.30589E+00
+    0.11655E+01   -0.28308E+01    0.46848E+00
+    0.83142E+00   -0.14866E+00    0.10431E+01
+   -0.15410E+00    0.12850E+01   -0.18942E+00
+   -0.31733E+00   -0.12265E+01    0.43318E+00
+   -0.49032E+00    0.98943E+00   -0.32652E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x