[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file
andrey.i.frolov at mail.ru
Tue Jan 22 16:56:43 CET 2013
1) I am very sorry, i misled you in the previous post. It turned out that by
mistake (stupid!) for my umbrella simulations i used "coulombtype = Cut-off"
instead of "coulombtype = PME".
2) *The problem resolved* :). The "coulombtype = Cut-off" in combination
with "rlist = rcoulomb" and "nstlist > 1" produces the wrong average
temperature, due to poor energy conservation and heating of the system in
between subsequent temperature updates by v-rescale thermostat.
3) However, it is still not clear to me why for the wrong coulombtype setup
- Nose-Hoover with 1 chain + leap-frog ("md") integrator gives desired
- Nose-Hoover with 1 or 10 chain(s) + velocity Verlet ("md-vv") integrator
does NOT give desired average T ?
Justin, thank you very much for pointing me to the Cut-off issue and other
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