X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FNose_Hoover%2Fff_1l2y%2Ffort.2;fp=examples%2Funres%2Fnew%2FMD%2FNose_Hoover%2Fff_1l2y%2Ffort.2;h=2130bb6acf254bd4dba7e0b4eace9961370d5384;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git

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
index 0000000..2130bb6
--- /dev/null
+++ b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
@@ -0,0 +1,26 @@
+ 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  ===========================