Can you please supply gen_temp and also your pressure coupling values?
Also, please supply the g_energy values that show the temperatures
changing as you suggest (with accompanying timestep info).
I'm fairly sure that what is happening is that you are simply seeing
the nose-hoover oscillations (possibly coupled to your pressure
coupling fluctuations) and since your CHCl3 is presumably very small
then you see a larger effect on it.
I'd suggest doing a few tests: 1. Increase tau_t to 0.1 or perhaps 0.4
(I don't use nose-hoover, but your value seems small). 2. Run longer
and see if it is indeed a fluctuation and not just a trend to zero. 3.
Why not try the SD integrator?
And a PS that I'm simply assuming that you know what you're doing with
2 different temperatures since you didn't ask for advice on that part.
Chris.
-- original message --
I try to simulate a small peptide in CHCl3 there the
peptide is couplet to a heat bath at a different
temperature:
tcoupl = nose-hoover
tc-grps = Protein+PTS+AIC CHCl3
tau_t = 0.01 0.01
ref_t = 220 300
If I do so the temperature of the CHCl3 molecules drop down
to almost 0K and the temperature of the peptide increases
significantly. Has someone any experience with such a
system and can give me a hint what to do?
Thanks a lot
--
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