Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / Nose-Hoover / ff_1l2y / fort.2

diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2
new file mode 100644 (file)
index 0000000..e8a0260
--- /dev/null
+++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2
@@ -0,0 +1,23 @@
+ 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
+ H0=    234.175071150677     
+ acceleration/energy drift too large   60509.0840965407     
+   2009862066.08707       split increased to            2  itime      615542 
+  itsplit           1
+ acceleration/energy drift too large   8.36108835545887     
+   10.3419285707564       split increased to            2  itime      992532 
+  itsplit           1
+ acceleration/energy drift too large   10.5635007751565     
+   19.4216957429601       split increased to            2  itime      766305 
+  itsplit           1
+ acceleration/energy drift too large   9.70781526288116     
+   14.4196992513867       split increased to            2  itime      793876 
+  itsplit           1
+ acceleration/energy drift too large   16.5925673447319     
+   76.5976289448367       split increased to            2  itime      829316 
+  itsplit           1