Poprawione przyklady do pola ff_gab (zmieniony potencjal SIDEPAR na: sc_GB_opt.1gab_3...
[unres.git] / examples / unres / MD / Nose_Hoover / ff_gab / outputs / 1L2Y_MD_001.rst
index cadffee..577c6f7 100644 (file)
@@ -1,90 +1,90 @@
-   100000.000001333        37.4496841969291       -32.0086881805879     
-   5.44099601634123        300.000000000000     
+   100000.000001333        30.5134528080789       -42.6675036380470     
+  -12.1540508299681        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.27845E+00   -0.13721E-01    0.11790E+00
-   -0.18206E+00    0.26643E+00   -0.36806E-01
-    0.27313E-01   -0.13686E+00    0.50553E-01
-    0.24704E+00   -0.22143E+00   -0.11112E+00
-   -0.16120E+00    0.79851E-01    0.15858E+00
-    0.15626E+00    0.12729E+00   -0.16845E+00
-   -0.17967E+00   -0.17978E+00    0.87051E-01
-    0.27370E+00    0.10096E+00   -0.13846E+00
-   -0.54274E+00   -0.36751E-01    0.21360E+00
-    0.48833E+00    0.38956E-01    0.38091E-01
-   -0.26848E+00   -0.23191E+00   -0.18488E+00
-    0.28841E+00    0.17153E+00   -0.12638E+00
-   -0.22373E+00    0.11554E+00   -0.39577E-01
-   -0.14575E-02   -0.60599E-01    0.25841E+00
-    0.10369E-01    0.23690E+00   -0.78002E-01
-   -0.84583E-01   -0.60144E+00   -0.84300E-01
-    0.12902E+00    0.47545E+00    0.69395E-01
-    0.29782E-01   -0.98225E-01   -0.53549E-01
-   -0.38906E-01    0.31004E+00   -0.27883E-01
+   -0.24807E+00   -0.14881E+00   -0.21874E+00
+   -0.13292E+00    0.99159E-01    0.18309E+00
+    0.32042E+00    0.13407E+00    0.15004E-01
+   -0.17155E+00   -0.19031E+00   -0.13915E+00
+    0.18603E+00    0.81650E-01    0.10587E+00
+   -0.29950E+00   -0.11777E+00    0.97720E-01
+    0.26071E+00   -0.97284E-01   -0.87248E-01
+   -0.17378E+00    0.60147E-01    0.12179E-01
+    0.92147E-01    0.44831E-01   -0.67359E-01
+   -0.13855E+00   -0.23345E+00    0.29494E+00
+    0.33745E+00    0.15421E+00   -0.21249E+00
+   -0.30921E+00    0.76652E-02   -0.31617E+00
+   -0.35231E-01    0.11176E+00    0.44279E+00
+    0.24669E-01   -0.99201E-01   -0.12530E+00
+    0.34829E+00    0.89099E-01   -0.25685E+00
+   -0.28309E+00   -0.71351E-01    0.19768E+00
+    0.11284E+00   -0.12971E+00   -0.14129E-01
+   -0.80193E-01    0.10614E+00    0.14029E+00
+    0.47820E-01   -0.97561E-01   -0.95035E-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
-    0.30454E+00   -0.60597E-01   -0.39056E-01
-   -0.15937E-01    0.17001E+00   -0.17615E+00
-    0.13326E+00   -0.92891E-01   -0.60696E-01
-    0.12554E+00    0.62109E-02   -0.19697E+00
-   -0.20609E+00    0.10417E+00    0.11207E+00
-   -0.63459E-01   -0.11344E+00   -0.13776E-01
-   -0.15037E+00   -0.67168E-01    0.19399E-01
-    0.63225E-01    0.19275E+00   -0.12958E+00
-   -0.18303E+00    0.27838E-01    0.29963E-01
+   -0.82551E-01   -0.23380E+00   -0.14584E-01
+   -0.12198E+00    0.32243E-01    0.16654E+00
+    0.23953E+00   -0.12125E+00    0.16987E-01
+   -0.56912E-01   -0.23688E+00    0.38973E-02
+    0.11531E+00   -0.15141E+00    0.19286E-01
+   -0.96296E-01   -0.15842E+00    0.67300E-01
+    0.69170E-01   -0.60625E-01    0.73899E-01
+   -0.86979E-01    0.76076E-01    0.81084E-02
+   -0.89850E-01    0.65274E-01    0.85897E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.48672E-01    0.26387E+00   -0.42272E-01
-   -0.25264E+00    0.38442E-01    0.40302E-01
-   -0.92872E-01    0.10140E-01    0.43217E-01
+    0.13165E-02    0.66122E-01   -0.34371E-01
+    0.12968E+00    0.62013E-01    0.28813E+00
+    0.16151E+00   -0.45521E-01   -0.10073E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.69089E-01   -0.23405E+00   -0.12756E+00
-    0.11092E+00    0.12837E+00    0.75236E-01
-    0.92156E-01   -0.63685E-01    0.21612E-01
-   -0.38672E-01    0.59974E-01   -0.23507E-01
-   -0.97314E-03   -0.46751E-01    0.61584E-01
+   -0.13349E+00    0.57610E-02    0.16542E+00
+    0.31980E-01    0.10696E+00    0.13753E+00
+    0.56256E-01    0.19710E+00    0.38871E-01
+    0.92161E-02    0.33246E-02    0.92586E-02
+   -0.16887E-01    0.75372E-01   -0.89569E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.26081E+00    0.37470E+01   -0.76974E+00
-   -0.32699E+01    0.57744E+00    0.17420E+01
-    0.15057E+01   -0.12933E+01    0.32653E+01
-    0.25546E+01    0.27962E+01   -0.25387E+00
-   -0.27159E+01    0.26027E+01   -0.69368E+00
-   -0.25260E+01   -0.16524E+01    0.22906E+01
-    0.19082E+01    0.12702E+01    0.29860E+01
-   -0.85256E+00    0.36539E+01    0.79095E+00
-    0.26689E+01    0.12527E+01   -0.23510E+01
-    0.91096E+00    0.34787E+01   -0.13246E+01
-   -0.21240E+01    0.21047E+01   -0.24158E+01
-   -0.21409E+01   -0.20281E+01   -0.23149E+01
-   -0.26023E+00    0.17449E+01   -0.34190E+01
-   -0.81667E+00   -0.32277E+01   -0.17815E+01
-    0.21062E+01   -0.30570E+01    0.11244E+01
-    0.33443E+01    0.10929E+01    0.14467E+01
-    0.18886E+01   -0.30017E+01    0.13262E+01
-    0.18538E+01    0.74291E+00    0.31995E+01
-    0.23956E+01   -0.28520E+01   -0.96627E-01
+    0.14946E+00   -0.10246E+00   -0.38317E+01
+   -0.28448E+01    0.24562E+01   -0.77639E+00
+   -0.28886E+00    0.19166E+01   -0.32127E+01
+   -0.27394E+01    0.20537E+01    0.15175E+01
+    0.25020E+01    0.12481E+01    0.25380E+01
+    0.26189E+01    0.69023E+00   -0.26670E+01
+   -0.22752E+01    0.17096E+01   -0.25699E+01
+   -0.13813E+01    0.24483E+01    0.25282E+01
+    0.32243E+01    0.20197E+01   -0.10699E+00
+    0.29759E+01   -0.21975E+01   -0.62882E+00
+    0.19221E+01   -0.11694E+01    0.31883E+01
+    0.32550E+00    0.34464E+01    0.13978E+01
+   -0.37593E+01    0.14671E+00    0.76721E+00
+   -0.15361E+01    0.91890E+00    0.33882E+01
+   -0.66486E+00   -0.35683E+01    0.10279E+01
+    0.27081E+01   -0.25459E+01    0.81213E+00
+    0.12386E+01   -0.14381E+01   -0.33318E+01
+    0.16499E+01   -0.34125E+01    0.68518E+00
+    0.14820E+01   -0.29683E+00   -0.35622E+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
-    0.11489E+01   -0.85966E+00   -0.89123E+00
-    0.97939E+00    0.10418E+01   -0.12494E+01
-   -0.90953E+00   -0.20372E+01   -0.10847E+01
-    0.23212E+00   -0.16351E+01    0.59653E+00
-    0.12622E+01    0.77616E+00   -0.16606E+01
-    0.48204E+00    0.25529E+01   -0.24543E+00
-   -0.11271E+01   -0.10674E+01   -0.11280E+01
-    0.19280E+01   -0.31552E+00    0.15795E+01
-   -0.89556E+00    0.58062E+00    0.13179E+01
+    0.91043E+00   -0.40146E+00    0.14219E+01
+    0.37342E+00   -0.55913E+00   -0.18222E+01
+    0.81308E+00    0.15112E+01    0.18101E+01
+    0.16241E+00   -0.87531E+00   -0.15880E+01
+   -0.94816E+00    0.39618E-01    0.20499E+01
+    0.48863E+00    0.23558E+01    0.10379E+01
+    0.91204E+00   -0.14628E+01    0.87739E+00
+   -0.14347E+01   -0.12288E+01   -0.16507E+01
+   -0.13864E+01   -0.85084E+00    0.22203E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.89407E+00    0.18184E+00   -0.10029E+01
-   -0.15077E+00   -0.10008E+01    0.51749E+00
-    0.88962E+00    0.46388E+00    0.64653E+00
+    0.23668E+00   -0.11541E+01   -0.63516E+00
+    0.75060E+00    0.52474E-01   -0.83201E+00
+    0.13046E+00   -0.74120E+00   -0.84797E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.89173E+00   -0.22719E+01    0.17445E+01
-   -0.11113E+01    0.71307E+00    0.21531E+00
-    0.97433E+00    0.23205E+00   -0.88602E+00
-   -0.91910E+00   -0.16914E+00    0.10649E+01
-   -0.15546E+00   -0.36384E+00   -0.11016E+01
+   -0.16564E+01   -0.54026E+00    0.24123E+01
+   -0.10391E+01   -0.63949E+00    0.57150E+00
+    0.10722E+00    0.12598E+01   -0.35715E+00
+   -0.80456E+00   -0.53446E+00   -0.93596E+00
+   -0.31815E+00    0.68114E-01   -0.10701E+01
     0.00000E+00    0.00000E+00    0.00000E+00