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correct writing of dyn_ss for cx and x
[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / 1L2Y_micro_003.rst
diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst
index 788faa1..406bd04 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst
@@ -1,90 +1,90 @@
-   100000.000001333        1180.75253077438        444.647664266785     
-   1625.40019504116        300.000000000000     
+   10000.0000001719        26.2989315725555       -47.7117037236092     
+  -21.4127721510537        300.000000000000     
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.77676E+00   -0.12239E+01    0.66724E+00
-   -0.80658E+00    0.10840E+01    0.65302E+00
-    0.10759E+01    0.31281E+00   -0.18299E+01
-    0.24227E-01    0.15646E+00    0.58346E+00
-   -0.96984E+00   -0.44306E-01   -0.30388E+00
-    0.81571E+00    0.79899E+00    0.62552E+00
-   -0.43518E+00   -0.77023E+00    0.60386E+00
-    0.19963E+00   -0.84667E-01   -0.10903E+01
-    0.68042E+00   -0.24691E+01    0.65223E+00
-    0.20993E+00    0.84126E+00   -0.31163E+00
-   -0.21802E+01    0.19912E+01    0.13581E+01
-   -0.18148E+00   -0.70837E+00   -0.21063E+01
-    0.18232E+00   -0.80867E+00    0.13445E+01
-   -0.10632E+01    0.18470E+00    0.17244E+00
-    0.27797E+01    0.42534E+00   -0.90258E+00
-   -0.11157E+01    0.63046E+00   -0.12196E+00
-    0.14516E+01   -0.74095E+00   -0.53923E+00
-   -0.14868E+01    0.81064E+00    0.15383E+01
-    0.49238E+00   -0.58690E+00   -0.16011E+01
+    0.23205E+00    0.77525E-01    0.45602E-01
+   -0.38366E+00   -0.34070E-01   -0.15793E-01
+    0.28295E+00    0.74652E-02   -0.28569E+00
+   -0.23792E+00    0.49995E-03    0.39156E+00
+   -0.55534E-01    0.95976E-01   -0.20866E+00
+    0.18259E+00   -0.11888E+00    0.49880E-01
+   -0.35012E-01   -0.13001E+00    0.85949E-01
+   -0.20711E+00    0.91018E-01   -0.95415E-01
+    0.22531E+00   -0.16936E-01    0.15821E+00
+   -0.25423E+00   -0.19657E-01   -0.87097E-01
+    0.11869E+00    0.15682E+00    0.26626E+00
+   -0.12319E+00   -0.10095E+00   -0.43198E+00
+    0.24978E+00   -0.48543E-01    0.22930E+00
+   -0.19283E+00    0.29670E+00   -0.31180E+00
+    0.13085E+00   -0.15862E+00    0.32743E+00
+    0.46089E-01   -0.48179E-02   -0.17618E+00
+    0.82120E-01   -0.36798E-01    0.23104E-01
+   -0.12273E+00   -0.67208E-01    0.44759E-01
+    0.10761E+00   -0.70298E-02   -0.19237E+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
-   -0.50047E+00    0.14408E+00    0.10095E+01
-   -0.39892E+00    0.22743E+00   -0.45881E+00
-   -0.11573E+00   -0.55997E+00   -0.97165E+00
-   -0.43888E+00   -0.11607E+01    0.11155E+01
-   -0.39119E+00   -0.74462E+00    0.47944E+00
-    0.31016E+00   -0.19277E+00    0.53807E+00
-    0.67357E-01   -0.16132E+01    0.32141E+00
-   -0.43655E+00   -0.10848E+01   -0.54957E-01
-   -0.56973E+00   -0.16870E-01   -0.59215E+00
+   -0.24334E-01    0.14557E+00    0.51527E-01
+   -0.27124E+00   -0.41465E-01   -0.47859E-01
+    0.15364E+00    0.43186E-01   -0.16264E-01
+   -0.17399E+00    0.12399E+00    0.10626E+00
+    0.93579E-01    0.56374E-01   -0.79126E-01
+    0.11545E+00   -0.48253E-01    0.12878E+00
+    0.20565E-01    0.34726E-01    0.77871E-01
+   -0.37113E-01    0.16330E+00   -0.10912E+00
+    0.16568E+00    0.10440E+00    0.33664E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.48632E+00   -0.88962E+00   -0.12315E+01
-    0.96781E+00    0.37215E+00    0.46060E+00
-    0.11147E+01    0.79489E+00   -0.14968E+01
+    0.14800E+00   -0.63198E-01   -0.21276E+00
+    0.31785E+00    0.10176E+00   -0.96574E-01
+   -0.73508E-01    0.11650E-01    0.95398E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.66202E+00    0.15580E+00   -0.40169E+00
-    0.55789E+00   -0.38421E+00    0.73125E+00
-   -0.91170E+00    0.42846E+00    0.91454E+00
-    0.47735E+00   -0.54448E+00   -0.51531E+00
-    0.10818E+00    0.39578E+00    0.82212E+00
+    0.38731E-02   -0.21188E-01   -0.81415E-01
+   -0.26377E-02   -0.24848E-01   -0.57755E-01
+   -0.82804E-01    0.11633E+00    0.58279E-01
+   -0.18573E-01    0.79463E-01   -0.69840E-01
+    0.49043E-02    0.66117E-01   -0.51685E-01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.38000E+01    0.00000E+00    0.00000E+00
-    0.33944E+01   -0.21392E+01    0.43533E+00
-    0.27784E+01    0.18009E+01   -0.17763E+01
-    0.31696E+01    0.39281E-01    0.25776E+01
-   -0.24785E+01    0.26087E+01    0.75933E+00
-   -0.36537E+01    0.10500E+01   -0.84224E+00
-   -0.99916E+00    0.36623E+01    0.99446E+00
-    0.78198E+00    0.80223E+00    0.37764E+01
-    0.27346E+01    0.15228E+01    0.24617E+01
-    0.80912E+00   -0.37466E+01    0.10592E+00
-    0.28859E+01    0.12643E+00    0.23574E+01
-    0.37335E+01   -0.57955E+00   -0.62146E+00
-    0.57636E+00   -0.39312E+01   -0.25994E-01
-    0.30262E+01   -0.14440E+00    0.20755E+01
-    0.42879E+00   -0.18875E+01    0.33846E+01
-    0.36578E+01   -0.94914E+00    0.69661E+00
-    0.29296E+01    0.58868E+00   -0.23852E+01
-   -0.90929E-01    0.31031E+01   -0.23592E+01
-    0.34079E+01   -0.56369E-03   -0.21479E+01
-   -0.20096E+00    0.87948E+00   -0.37072E+01
-    0.38000E+01   -0.25738E-29   -0.46537E-14
+    0.33615E+00   -0.36427E+01   -0.11885E+01
+   -0.41617E+00    0.85318E-02   -0.37723E+01
+   -0.16042E+00   -0.34595E+01   -0.15144E+01
+    0.36969E+00    0.12646E+01   -0.35148E+01
+    0.35581E+01    0.10215E+01    0.69479E+00
+    0.45089E+00   -0.30299E+01    0.22667E+01
+   -0.12399E+00   -0.23178E+01   -0.30124E+01
+    0.24800E+01    0.23748E+01   -0.17589E+01
+    0.35082E+01   -0.12606E+00    0.14419E+01
+    0.25556E+01    0.22480E+01    0.16137E+01
+    0.13830E+01    0.33106E+01   -0.13716E+01
+    0.52683E+00   -0.14201E+01   -0.34780E+01
+   -0.35430E+01   -0.13659E+01   -0.44113E+00
+   -0.26518E+01    0.27668E+01    0.17843E+00
+   -0.63562E+00    0.22768E+01    0.29678E+01
+    0.18615E+01   -0.10768E+01    0.31041E+01
+   -0.15669E+01   -0.26823E+01    0.21897E+01
+   -0.59875E+00    0.12349E+01    0.35090E+01
+    0.90137E+00   -0.32062E+01    0.18172E+01
+    0.37054E+01    0.10728E+00   -0.83576E+00
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-    0.90929E+00   -0.77426E+00   -0.13398E+01
-   -0.36904E-01   -0.13518E+01    0.14761E+01
-   -0.35660E+00    0.53812E+00    0.27781E+01
-    0.12498E+01    0.12551E+01   -0.87415E+00
-    0.19664E+01    0.98122E+00    0.82310E-01
-    0.18216E+01   -0.39716E+00   -0.11956E+01
-   -0.16280E+01    0.10884E+01    0.41798E+00
-    0.15286E+01    0.18123E+01   -0.15705E+01
-    0.13953E+01    0.96233E-01    0.79000E+00
+    0.16922E+01   -0.24820E+00    0.31103E+00
+   -0.44206E+00   -0.19329E+01   -0.21944E+00
+    0.22715E+01    0.74717E+00   -0.43971E+00
+   -0.14351E+01   -0.10390E+01    0.28145E+00
+   -0.10711E+01    0.11723E+01   -0.15884E+01
+    0.24433E+01    0.79020E+00   -0.54899E+00
+    0.26417E+00    0.78089E+00    0.17115E+01
+   -0.16225E+01   -0.13751E+01   -0.13395E+01
+   -0.60093E+00    0.10468E+01   -0.11757E+01
     0.00000E+00    0.00000E+00    0.00000E+00
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.17131E+00   -0.81125E+00   -0.11762E+01
-   -0.11132E+01    0.46623E+00    0.49562E+00
-   -0.82926E+00   -0.41102E+00   -0.10215E+01
+    0.12317E+01   -0.36024E+00    0.50883E+00
+    0.13921E+00   -0.11004E+01   -0.66363E-01
+   -0.67414E+00   -0.85143E+00    0.99077E-01
     0.00000E+00    0.00000E+00    0.00000E+00
-   -0.13373E+01    0.23819E+01    0.94112E+00
-    0.96271E+00    0.30837E+00   -0.98381E+00
-    0.87742E+00    0.86895E+00    0.14537E+00
-    0.15332E+01    0.16541E-01   -0.12456E+00
-    0.93988E+00    0.93073E+00    0.34769E+00
+   -0.26980E+01   -0.31485E+00    0.12323E+01
+    0.36213E-01    0.12602E+01    0.20789E+00
+    0.72459E+00   -0.86555E+00   -0.69729E+00
+   -0.12844E+01   -0.88548E-01    0.93847E-01
+   -0.57308E-01   -0.86250E+00    0.80971E+00
     0.00000E+00    0.00000E+00    0.00000E+00
UNRESPACK 3.x