Hi,
> After spending some time on searching the reference, i'm asking here ;-(
> So far, i've found :
> Harvey et al. J. Comp. Chem., 19, 726-740 (1998) "The Flying Ice
> Cube ...."
> Is it correct ?
.... why shouldn't this be correct ?
Here
(
http://math.berkeley.edu/~mariel/Arsuaga02c.pdf)
the authors (Steven Harvey among them) state that this effect can be put
to some use.
>From my own experiments I remember that the total energy during an MD
with Berendsen type thermostat has some "dirac delta like" shaped spikes
in its power-spectrum (might be some resonances (?)). These spikes
broaden when COM translation and rotation are constrained, but they don't
vanish.
> Otherwise can someone help me in finding where this problem has been
> pinpointed ?
....A short search didn't turn up more useful links.
I'm not sure how closely hot solvent/cold solute and flying icecube are
related. Berendsen type coupling might be expected to pump energy from
high frequency motions of the solute into slow collective motions of the solvent (another
"?" - my experiments in this direction never included explicit solvent).
good luck
Andreas
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Received on Mon Oct 11 2004 - 14:53:00 PDT
