Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / MD / Nose_Hoover / ff_1l2y / fort.2

diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2 b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
new file mode 100644 (file)
index 0000000..2130bb6
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+ Start reading THETA_PDB
+ End reading THETA_PDB
+Nose-Hoover bath calculation
+Mol.Phys. 87 1117 (1996) Martyna et al.
+NVT-XI-RESPA algorithm
+                                                Temperature: 300.00000
+                                                         Q =   1.00000
+====================MD calculation start====================
+ H0=    209.551133736249     
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    6.05469E-01
+           Energy & gradient evaluation:    3.72738E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    4.18871E+02
+
+
+============================  End of MD calculation  ===========================
+setup:    0.00000E+00
+                               MD steps:    4.14324E+02
+
+
+============================  End of MD calculation  ===========================