[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file

[Andrey Frolov]

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
average T, 
- 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
suggestions. 

Andrey




--
View this message in context: http://gromacs.5086.n6.nabble.com/Temperature-coupling-problem-reference-T-is-different-to-given-T-in-mdp-file-tp5004780p5004796.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.