projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
[unres.git] / examples / unres / new / MD / with_constrains / Berendsen / ff_gab / 1L2Y_MD_000.rst
diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst
new file mode 100644 (file)
index 0000000..e08fee3
--- /dev/null
+++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst
@@ -0,0 +1,90 @@
+   200000.000002666        31.7837889185679       -32.2835005334247     
+ -0.499711614856750        300.000000000000     
+    0.00000E+00    0.00000E+00    0.00000E+00
+   -0.21760E+00    0.43331E-01    0.37469E+00
+    0.21222E-01   -0.30805E+00   -0.48613E+00
+   -0.16342E+00    0.24666E+00    0.34152E+00
+    0.37912E+00   -0.13113E+00   -0.15764E+00
+   -0.33626E+00    0.21671E+00    0.99779E-01
+    0.23256E+00    0.15878E-01    0.35674E-01
+    0.52097E-01   -0.67059E-01    0.46249E-01
+   -0.19661E+00   -0.50700E-01   -0.21128E+00
+   -0.39137E-02   -0.12518E+00    0.26233E+00
+    0.37906E-01    0.14908E+00   -0.24171E+00
+   -0.94765E-01   -0.64878E-01    0.10128E+00
+   -0.15766E+00    0.20389E+00    0.47990E-01
+    0.43518E+00   -0.66498E-01   -0.12478E+00
+   -0.31527E+00   -0.53939E-01    0.19198E-01
+    0.27281E+00   -0.19178E+00   -0.46170E-01
+   -0.20496E+00    0.13749E+00    0.36613E-01
+    0.11035E+00    0.53918E-01    0.53610E-01
+   -0.57289E-01    0.15650E+00    0.85240E-01
+    0.15514E-01   -0.36703E-01    0.13729E+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
+   -0.23551E+00    0.28075E-01    0.14337E+00
+    0.67534E-01   -0.24271E-01   -0.19813E+00
+    0.14125E+00    0.10661E+00    0.19260E+00
+    0.21156E+00    0.21596E-02   -0.59988E-01
+   -0.75218E-01    0.99308E-01    0.79186E-01
+    0.13784E+00   -0.10473E+00    0.54907E-01
+   -0.12599E+00    0.79024E-01   -0.22939E-03
+   -0.17361E+00    0.94077E-01    0.10951E+00
+   -0.15125E+00    0.10528E+00    0.65174E-01
+    0.00000E+00    0.00000E+00    0.00000E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
+    0.10560E+00   -0.17495E-01    0.81861E-02
+    0.21830E+00   -0.18540E-01   -0.22588E-01
+   -0.75404E-01   -0.66292E-01    0.16764E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
+   -0.98809E-01    0.68736E-01    0.80620E-01
+   -0.18648E-02    0.51562E-01    0.71386E-01
+   -0.53784E-01   -0.29867E-01    0.11107E+00
+    0.17281E+00   -0.68066E-01   -0.37499E-01
+   -0.24114E-01   -0.30102E+00   -0.17022E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
+    0.38605E+01    0.00000E+00    0.00000E+00
+    0.37490E+00    0.66647E+00   -0.37768E+01
+   -0.34822E+01    0.14145E+01   -0.58197E+00
+   -0.13169E+01   -0.28454E+01   -0.21399E+01
+   -0.12838E+01   -0.19631E+01    0.29245E+01
+   -0.18636E+01    0.31377E+01    0.10806E+01
+   -0.77594E+00    0.11337E+01   -0.35198E+01
+   -0.21717E+01   -0.29831E+01   -0.68819E+00
+   -0.26102E+01    0.15655E+01    0.23793E+01
+   -0.33261E+01   -0.34270E+00   -0.18300E+01
+   -0.23904E+01    0.19646E+01   -0.21994E+01
+   -0.18302E+01    0.24301E+01    0.22903E+01
+    0.21672E+01   -0.85050E+00    0.29690E+01
+    0.30967E+01    0.17169E+01   -0.14249E+01
+    0.11014E+01   -0.40278E+00   -0.36170E+01
+    0.35824E+01    0.11748E+01    0.11612E+00
+    0.18846E+01    0.73884E+00   -0.32056E+01
+    0.27641E+01   -0.24611E+01   -0.89138E+00
+    0.33889E+01    0.14824E+01    0.72378E+00
+    0.12920E+01    0.43343E-01   -0.35589E+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
+    0.32586E+00   -0.12667E+01    0.10390E+01
+    0.61471E+00   -0.17037E+01   -0.39146E+00
+   -0.53491E+00    0.14661E+01   -0.19133E+01
+    0.58872E+00    0.93370E-01   -0.16592E+01
+    0.13242E+01   -0.10541E+01    0.14365E+01
+    0.19861E+01   -0.15542E+00    0.17586E+01
+    0.17471E+00    0.45062E+00   -0.19160E+01
+   -0.10502E+01    0.30454E+00   -0.23365E+01
+    0.71545E+00    0.15583E+01    0.11751E-01
+    0.00000E+00    0.00000E+00    0.00000E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
+   -0.11369E+01   -0.77143E+00    0.14440E+00
+   -0.39470E-01   -0.11747E+01   -0.14494E+00
+    0.95465E+00    0.62806E+00    0.35616E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
+    0.17050E+01    0.21476E+01    0.11903E+01
+    0.91056E+00    0.69428E+00    0.72117E+00
+   -0.25204E+00   -0.19657E+00   -0.12782E+01
+    0.39787E+00   -0.12159E+01    0.22424E+00
+    0.46784E+00   -0.40004E+00   -0.97972E+00
+    0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x