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_007.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_007.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_007.rst
index 29bb6ed..b6e5ce5 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_007.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_007.rst
@@ -1,90 +1,90 @@
-   100000.000001333        1158.79793798049        376.611002613796     
-   1535.40894059429        300.000000000000     
+   10000.0000001719        454.875182019836        265.889021977177     
+   720.764203997012        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.14955E+00    0.12203E+00   -0.83897E+00
-    0.48103E+00    0.49383E+00    0.11595E+01
-   -0.68803E+00   -0.24852E+00    0.51194E+00
-   -0.65378E+00   -0.10455E+01   -0.52389E+00
-    0.11623E+00    0.10802E+01    0.40669E+00
-    0.21389E+00   -0.11662E+01   -0.10827E+01
-   -0.48525E-01    0.36877E+00   -0.14392E-01
-    0.19515E+00    0.10310E+01    0.99271E+00
-    0.15372E+00   -0.28336E+01    0.50048E-02
-   -0.28156E+00    0.65789E+00   -0.72553E+00
-    0.19771E-01    0.19057E+01    0.48772E+00
-    0.22143E-01   -0.12609E+01   -0.83019E+00
-    0.29561E-01    0.17350E+01    0.22807E+01
-   -0.50435E+00   -0.21843E+01   -0.20050E+01
-    0.22447E+00    0.51075E+00    0.74851E+00
-    0.37495E+00    0.84080E+00   -0.40259E+00
-   -0.85800E+00    0.29021E+00    0.93579E+00
-    0.65170E+00   -0.20508E+01   -0.18925E+01
-   -0.43300E+00    0.21718E+01    0.27211E+00
+   -0.10798E+01    0.32393E+00    0.53169E+00
+    0.68350E+00   -0.48851E-01   -0.37290E+00
+   -0.56612E-01   -0.11391E+01   -0.65646E-02
+    0.78794E+00    0.32119E+00   -0.65315E+00
+   -0.95122E+00    0.27650E+00    0.11077E+01
+    0.38413E+00   -0.14947E+00   -0.11996E+01
+   -0.26447E+00   -0.36098E-01    0.47787E+00
+   -0.87941E-01    0.38615E+00    0.25381E-01
+    0.44778E+00    0.39590E+00   -0.19545E+00
+    0.28173E+00   -0.66169E+00    0.15837E+00
+   -0.84619E+00    0.51559E+00   -0.58766E+00
+   -0.72904E-01   -0.19404E+00    0.19396E+01
+    0.11712E+01   -0.45484E+00   -0.19160E+01
+   -0.12529E+01    0.39735E+00    0.14834E+01
+    0.29148E+00    0.25096E+00   -0.62197E+00
+    0.42246E+00   -0.73310E+00    0.74109E-01
+   -0.58050E-01    0.59208E+00    0.64014E-01
+   -0.26712E+00   -0.72548E-01   -0.56483E+00
+   -0.34324E+00    0.73343E-01    0.48578E-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
-   -0.44907E+00   -0.28394E+00   -0.22633E+00
-   -0.11517E+01   -0.56775E+00   -0.21989E-01
-   -0.31995E+00   -0.19788E+00   -0.42988E+00
-   -0.22395E+00    0.26731E+00   -0.55664E+00
-   -0.20702E+00   -0.41651E+00    0.56034E+00
-    0.66693E+00   -0.64282E+00   -0.40183E+00
-    0.32285E+00    0.11533E+01    0.38857E-01
-    0.30961E+00    0.99933E-01    0.23078E+00
-    0.10320E+01   -0.10617E+01    0.32021E+00
+   -0.65366E+00   -0.18309E+00   -0.46049E+00
+    0.86053E+00   -0.44145E+00   -0.35012E+00
+   -0.19515E+00   -0.48633E+00    0.15673E+00
+    0.28145E+00    0.87239E+00   -0.69428E+00
+   -0.30533E+00    0.53389E+00    0.36504E+00
+    0.29479E+00    0.11324E+00   -0.54175E+00
+   -0.33938E+00    0.74150E+00    0.57241E+00
+   -0.42819E+00    0.27412E+00   -0.52428E-01
+    0.73810E+00   -0.77150E+00    0.26132E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.93588E+00   -0.66139E-01   -0.11256E+00
-    0.84694E+00    0.54696E-03    0.29430E+00
-   -0.15412E+01   -0.10079E+01   -0.11459E+01
+    0.61147E+00   -0.47888E+00    0.94397E+00
+    0.33910E+00   -0.51610E+00   -0.63688E-01
+   -0.33322E+00    0.60671E+00    0.40367E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.29991E+00    0.10205E+01   -0.58204E-01
-    0.36040E+00    0.48267E+00   -0.18497E+00
-    0.31020E+00   -0.67867E+00   -0.11121E+01
-    0.26265E+00    0.13792E+01    0.35044E+00
-    0.38292E+00   -0.58170E+00   -0.17285E+00
+    0.34691E+00   -0.36374E+00    0.37445E-01
+   -0.21538E+00    0.13681E+00   -0.51509E+00
+    0.28815E+00    0.14687E+00   -0.25002E+00
+    0.66932E+00    0.22853E+00    0.38041E+00
+    0.59677E+00   -0.36184E+00   -0.62850E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.38000E+01    0.00000E+00    0.00000E+00
-    0.21364E+01    0.13921E+00    0.33562E+01
-    0.20518E+01   -0.27336E+01    0.17516E+01
-    0.15818E+01   -0.35610E+01   -0.12110E+00
-   -0.27923E+01   -0.27664E+01    0.20282E+00
-   -0.55904E+00   -0.37903E+01   -0.37039E+00
-   -0.15998E+01   -0.23165E+01    0.25387E+01
-    0.81023E+00   -0.16911E+01    0.32578E+01
-   -0.38773E+01    0.16890E+00    0.24603E+00
-   -0.11900E+01    0.29701E+01   -0.21508E+01
-    0.14402E+01    0.21062E+01    0.26004E+01
-    0.18214E+01    0.34804E+01    0.10107E+01
-   -0.33400E+01    0.15860E+01    0.61223E+00
-   -0.38478E+01   -0.78509E+00   -0.67510E+00
-   -0.93609E+00   -0.11139E+01    0.36306E+01
-    0.52598E+00    0.35917E+01    0.14588E+01
-    0.96674E+00   -0.11002E+01    0.37745E+01
-   -0.28180E+01    0.12550E+01    0.26790E+01
-   -0.53105E+00   -0.37081E+01    0.91761E+00
-   -0.41192E+00    0.49739E+00   -0.35011E+01
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+    0.38605E+01    0.00000E+00    0.00000E+00
+   -0.30829E+01   -0.25165E+01    0.18527E+00
+   -0.14765E+01   -0.71207E+00   -0.31712E+01
+   -0.81132E+00    0.38129E+01   -0.10101E+00
+   -0.27560E+01    0.24029E+01   -0.94879E+00
+   -0.26200E+01   -0.19985E+01   -0.16281E+01
+    0.12474E+01   -0.33337E+01   -0.14093E+01
+   -0.12366E+01   -0.19310E+01    0.30396E+01
+   -0.23521E+01   -0.27824E+01    0.62363E-01
+   -0.28202E+01   -0.10493E+01    0.21977E+01
+   -0.38855E+01    0.11114E+00    0.57396E+00
+   -0.86012E+00   -0.41183E+00    0.35523E+01
+   -0.83970E+00   -0.37103E+01   -0.55045E+00
+    0.22830E+01   -0.12585E+01    0.24065E+01
+    0.11603E+01   -0.49648E+00    0.35416E+01
+   -0.15116E+01   -0.18362E+01    0.31927E+01
+   -0.12439E+01   -0.25611E+01   -0.24250E+01
+   -0.37564E+01   -0.46620E+00    0.70366E+00
+   -0.23581E+01   -0.16326E+01   -0.23960E+01
+   -0.29678E+01   -0.10127E+01    0.25179E+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
-    0.12613E+01   -0.11112E+01   -0.48143E+00
-   -0.76688E+00    0.67542E+00    0.15873E+01
-    0.12871E+01    0.10980E+01   -0.19633E+01
-   -0.64188E+00   -0.36336E-02    0.19999E+01
-   -0.81632E+00    0.17864E+01   -0.16785E+00
-   -0.21434E+01    0.86839E+00   -0.12928E+01
-   -0.13279E+01   -0.40947E+00   -0.16403E+01
-   -0.83606E+00   -0.28072E+01    0.12436E+00
-   -0.51320E+00   -0.16291E+01    0.54025E+00
+    0.59519E-01   -0.16351E+00    0.17544E+01
+    0.34744E+00   -0.36212E-01    0.21551E+01
+    0.59923E+00   -0.44593E+00   -0.24971E+01
+    0.31537E+00    0.25555E+00    0.15925E+01
+   -0.25148E-01    0.12870E+01   -0.19581E+01
+    0.57266E+00   -0.56654E-01    0.26124E+01
+    0.14675E+01   -0.10652E+00   -0.12452E+01
+    0.23498E+01   -0.99592E+00    0.26627E+00
+   -0.99449E+00    0.29778E+00   -0.13842E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.16091E-02    0.56303E+00   -0.13782E+01
-    0.19303E+00   -0.76536E+00    0.88809E+00
-   -0.79832E+00    0.25679E-02   -0.53200E+00
+    0.68990E+00   -0.75297E+00    0.13970E+01
+   -0.92310E+00    0.13326E+00    0.70496E+00
+   -0.12246E+00   -0.11818E+01    0.36449E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.27258E+01    0.19741E+01    0.26563E+00
-    0.33261E+00    0.10075E+01   -0.63539E+00
-   -0.14182E+01    0.27208E+00   -0.83226E-01
-   -0.87439E+00   -0.11284E+01    0.37416E-01
-   -0.92637E+00    0.33868E+00   -0.78979E+00
+    0.49532E+00    0.78377E+00    0.27079E+01
+   -0.57422E+00   -0.14726E+01    0.51939E-01
+   -0.27333E+00    0.98152E+00   -0.70519E+00
+    0.12036E+01   -0.56729E+00   -0.73959E+00
+    0.31961E+00    0.65303E+00    0.89693E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x