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New examples based on current version of UNRES.
[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
index
e8a0260
..
65d5f38
100644
(file)
--- a/
examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2
+++ b/
examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2
@@
-5,7
+5,7
@@
Mol.Phys. 87 1117 (1996) Martyna et al.
NVT-XI-RESPA algorithm
Temperature: 300.00000
Q = 1.00000
- H0= 234.175071150677
+ H0= 216.062823208447
acceleration/energy drift too large 60509.0840965407
2009862066.08707 split increased to 2 itime 615542
itsplit 1