projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
New microcanonical examples.
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_004.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst
index eeed798..5a8813f 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst
@@ -1,90 +1,90 @@
-   100000.000001333        33.5185178342051       -31.6322797952722     
-   1.88623803893289        300.000000000000     
+   100000.000001333        1078.11880694492        518.414424358386     
+   1596.53323130331        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.10447E+00    0.86738E-01    0.64579E-01
-   -0.10787E+00   -0.10273E+00    0.40008E-01
-   -0.70911E-01    0.74736E-01   -0.72028E-01
-    0.17519E+00   -0.45201E-01   -0.56570E-01
-   -0.10085E+00    0.14232E+00   -0.48234E-01
-   -0.16765E+00    0.15098E+00   -0.11123E-01
-    0.32952E+00   -0.37739E+00   -0.72853E-01
-   -0.43799E-01    0.94585E-01    0.30306E+00
-   -0.20393E+00    0.13632E+00   -0.54573E+00
-    0.25984E+00   -0.10580E+00    0.35538E+00
-   -0.27905E+00   -0.29932E-01   -0.17896E+00
-    0.25777E+00   -0.27168E-01    0.44063E-01
-   -0.10354E+00    0.16466E-01    0.45379E-01
-    0.10812E+00   -0.18031E-01    0.20377E+00
-   -0.22414E+00   -0.11276E+00   -0.23577E+00
-    0.28687E+00    0.12661E+00    0.12299E+00
-   -0.15487E+00    0.69891E-01    0.48965E-01
-    0.59269E-01   -0.16592E-01   -0.24553E+00
-   -0.11251E+00   -0.13645E+00    0.39203E+00
+    0.54470E+00    0.54544E+00   -0.68399E+00
+    0.11929E+01   -0.17603E+01    0.20195E+01
+   -0.97197E+00    0.48590E+00   -0.68467E+00
+    0.72781E+00    0.25106E+00   -0.34324E-01
+   -0.79331E-01   -0.43494E+00   -0.55114E+00
+   -0.33907E+00   -0.10479E+00    0.12386E+01
+    0.31908E+00    0.82012E+00   -0.31602E+00
+    0.33809E+00   -0.10457E+01   -0.39162E+00
+   -0.12743E+01    0.18268E+01   -0.10313E+01
+    0.20297E+01   -0.20550E+01    0.56033E+00
+   -0.12847E+01    0.93759E+00   -0.16125E+00
+   -0.17042E+01    0.66062E+00    0.13028E+01
+    0.13559E+01   -0.20333E+01   -0.13017E+01
+   -0.48802E+00    0.13286E+01    0.55729E+00
+    0.76957E+00    0.45239E-01   -0.87200E+00
+    0.45446E+00   -0.14304E+00    0.18197E+01
+    0.47818E-01   -0.27363E+00   -0.20319E+01
+   -0.41321E+00    0.66603E+00    0.16407E+01
+   -0.21695E+01    0.28645E+00   -0.12367E+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
-   -0.76765E-01   -0.12977E-01   -0.63534E-01
-    0.40364E-01    0.59235E-01   -0.18467E+00
-    0.21471E+00    0.72064E-01   -0.22200E+00
-    0.17092E+00    0.12066E+00   -0.99989E-01
-   -0.15556E+00    0.15809E+00   -0.10948E+00
-    0.65778E-01    0.17007E-01    0.26905E-01
-    0.28430E+00   -0.28885E+00    0.50239E-01
-   -0.15344E+00    0.35080E-01   -0.53646E-01
-    0.28134E-01   -0.29881E-01   -0.23278E+00
+    0.10633E+01   -0.63296E+00   -0.78600E-01
+    0.76473E+00   -0.15293E+01    0.15638E+00
+   -0.31569E+00    0.43531E+00   -0.64448E+00
+    0.16248E+00   -0.55835E+00   -0.50292E+00
+   -0.94696E+00    0.10149E+00   -0.19324E-01
+    0.82661E-01    0.49740E+00    0.98621E+00
+    0.43261E+00   -0.18515E+00   -0.96382E+00
+   -0.15051E+00   -0.30231E+00   -0.27745E+00
+   -0.98728E+00   -0.45251E-02   -0.25872E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.16215E+00    0.77866E-01    0.62231E-01
-   -0.22191E-01    0.35823E-01    0.17915E+00
-   -0.12182E+00    0.64285E-01    0.16362E+00
+   -0.51256E+00   -0.74698E+00    0.74008E+00
+    0.10736E+01    0.46985E+00   -0.97357E+00
+   -0.56524E+00    0.17476E+01   -0.31267E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.10069E+00    0.19972E+00   -0.71669E-01
-   -0.15218E+00    0.17340E+00    0.44601E-01
-   -0.34658E-01    0.67514E-01   -0.52388E-01
-    0.15038E-01    0.68390E-02    0.30351E-01
-    0.14384E+00    0.22571E+00   -0.11703E+00
+   -0.80527E+00   -0.26206E+00    0.19303E+00
+   -0.40705E+00    0.36928E+00   -0.11016E+01
+   -0.62432E+00    0.89312E+00    0.69352E+00
+    0.43755E+00   -0.70579E-01    0.35166E+00
+    0.83492E+00   -0.11796E+01    0.44961E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.68477E+00   -0.23379E+01   -0.28691E+01
-    0.20579E+01    0.25010E+01   -0.19686E+01
-   -0.17864E-01   -0.25849E+01   -0.27876E+01
-   -0.33652E+01    0.12007E+01   -0.11788E+01
-    0.10656E+01    0.36306E+01    0.24629E+00
-    0.28621E+01   -0.41063E+00   -0.24759E+01
-   -0.20899E+01   -0.16297E+01   -0.26798E+01
-   -0.25648E+01    0.26939E+01    0.53291E+00
-    0.23843E+01    0.28092E+01   -0.89920E+00
-   -0.13746E+01    0.25423E+01    0.24215E+01
-    0.24499E+01   -0.36351E+00    0.28172E+01
-    0.33391E+01    0.12404E+00   -0.19435E+01
-    0.12713E+01    0.29262E+01    0.21260E+01
-    0.30752E+00   -0.21866E+01    0.31055E+01
-    0.93994E+00   -0.36953E+01   -0.45697E+00
-    0.25181E+01   -0.23996E+01   -0.15770E+01
-   -0.92461E+00   -0.16120E+01   -0.34002E+01
-   -0.83993E+00   -0.36967E+01   -0.32598E+00
-    0.22632E+00    0.18075E+00   -0.37324E+01
+    0.21169E+01    0.67977E+00   -0.31166E+01
+    0.12713E+01   -0.60120E+00   -0.39471E+01
+   -0.27438E+01   -0.22481E+01   -0.23235E+01
+   -0.14703E+01    0.34069E+01    0.13402E+01
+   -0.49883E+00    0.30862E+00   -0.39827E+01
+    0.11540E+01   -0.15956E+01   -0.32243E+01
+   -0.26604E+01   -0.32544E+01    0.68698E-01
+   -0.34505E+01    0.14988E+01    0.64969E+00
+    0.16853E+01    0.29232E+01   -0.20872E+01
+    0.21322E+00    0.93923E+00   -0.33491E+01
+   -0.12093E+01    0.92856E+00   -0.33669E+01
+   -0.37394E+01   -0.30317E+00    0.41529E+00
+   -0.24274E+01   -0.28815E+01    0.53241E+00
+   -0.15133E+01   -0.14400E+01   -0.33053E+01
+   -0.31934E+00   -0.11259E+01   -0.36713E+01
+   -0.13335E+01   -0.35437E+01    0.34906E+00
+   -0.34188E+01    0.87867E+00   -0.15110E+01
+    0.24260E+00   -0.28467E+01    0.23751E+01
+   -0.25503E+01   -0.19588E+01    0.20034E+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
-    0.47320E+00   -0.76938E+00    0.14324E+01
-   -0.15240E+01   -0.70290E+00   -0.86620E+00
-    0.20209E+01    0.30790E+00   -0.14087E+01
-    0.44084E+00   -0.12809E+01    0.10490E+01
-   -0.20835E+01   -0.73225E+00    0.55516E+00
-   -0.16275E+01    0.20168E+01   -0.37939E+00
-    0.15253E+01    0.11005E+01    0.49854E+00
-   -0.26318E+00   -0.24668E+01    0.85794E+00
-   -0.58126E+00   -0.10684E+01    0.11732E+01
+   -0.11601E+00   -0.19551E+01    0.50791E+00
+   -0.55008E+00    0.14397E+01   -0.11796E+01
+    0.19735E+01    0.18019E+01    0.28805E+00
+    0.35194E+00   -0.12144E+01    0.12467E+01
+   -0.14523E+01    0.35802E+00    0.12949E+01
+   -0.16535E+01   -0.21247E+01    0.62454E+00
+    0.12745E+01    0.24650E+00    0.14486E+01
+    0.19207E+01   -0.50208E+00   -0.20148E+01
+   -0.12663E+01   -0.84765E+00    0.31531E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.24403E+00   -0.12386E+01    0.55317E+00
-   -0.63848E+00    0.39513E+00   -0.91980E+00
-   -0.43244E+00    0.10874E+01    0.24510E-01
+    0.14714E+01   -0.11855E+00   -0.36426E+00
+   -0.24376E-01    0.97584E+00   -0.64065E+00
+   -0.94319E+00    0.70415E+00    0.90099E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.22150E+01   -0.11624E+01    0.16296E+01
-    0.42575E+00   -0.55594E-01    0.11904E+01
-    0.12878E+01    0.14493E+00   -0.27745E+00
-   -0.12213E+01    0.33410E+00    0.40699E+00
-    0.44355E+00    0.91680E+00   -0.65382E+00
+   -0.21053E+00    0.32631E+01   -0.44517E+00
+    0.25110E+00   -0.75701E+00    0.83965E+00
+    0.14832E+00    0.85106E+00   -0.11999E+01
+   -0.92197E+00   -0.60876E+00   -0.55614E+00
+    0.74047E+00    0.14756E+00    0.10723E+01
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x