Dear gmx users,
It seems that I have found a strange temperature value after NVT equilibrium
for 200 ps. I simulate a CNT with two graphite sheets in water box. I do not
want to them to deform or change their shaps, So I use a very large position
restraint (1*10^6) to keep their shaps. The temperature was set to 300 K, but
after NVT equilibrium, the tempertaure was 330K.
.mdp content
define = -DPOSRES_CNTGATE -DPOSRES_K -DPOSRES_CL
; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling
tcoupl = v-rescale
nsttcouple = -1
nh-chain-length = 1
; Groups to couple separately
tc-grps = Other Water_and_ions
; Time constant (ps) and reference temperature (K)
tau-t = 0.1 0.1
ref-t = 300 300
results
Energy Average Err.Est. RMSD Tot-Drift
-------------------------------------------------------------------------------
Temperature 331.548 2.6 10.3739 15.0042 (K)
T-Other 436.927 12 39.4112 67.2519 (K)
T-Water_and_ions 303.349 0.16 6.07417 1.02328 (K)
the Other, that is CNT and two graphite sheets temperature is very high!!!
Howerver when I freeze them, the temperture is OK
freezegrps = K CL Other
freezedim = Y Y Y Y Y Y Y Y Y
the results is
Energy Average Err.Est. RMSD Tot-Drift
-------------------------------------------------------------------------------
Temperature 299.998 0.0034 4.84173 -0.0066645 (K)
T-Other 0 0 0 0 (K)
T-Water_and_ions 299.998 0.0034 4.84173 -0.0066645 (K)
So I should freeze them or use a small postion restraint to constaint them, in
order to get the correct temperture?
Zhongjin He
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