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

Mark Abraham mark.j.abraham at gmail.com
Tue Jan 22 18:50:02 CET 2013

On Tue, Jan 22, 2013 at 4:56 PM, Andrey Frolov <andrey.i.frolov at mail.ru>wrote:

> 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 ?

Unfortunately, md-vv has not been very well tested in a range of
integration contexts (e.g. in 4.5.5 and earlier it is broken with v-rescale
thermostat). If you have a .tpr that shows problems with 4.5.5 or 4.6, then
we want to have a look at it urgently. Please file an issue here
http://redmine.gromacs.org/ and attach a .tpr for us (preferably with a
sound electrostatics setup, but if you only get the problem with the
unsound setup, that may illustrate a real problem for us).


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