[gmx-users] freezegroups

[Berk Hess]

> > > Oops,
> > > That looks like an error in the updating routine; which settings are
> > you using for temperature and pressure coupling, and are you running
> > MD/SD/BD ?
>
>
>integrator               = md
>Tcoupl                   = Berendsen
> > Pcoupl                   = no
>
>I've also played with comm_grps and energygrps, as previously discussed on
>the list, but I couldn't get the 1-D freezing to work with any combination
>of options.
>
>cheers,
>
>Bert

I have used 1-D freezing a lot although only with BD and not in 3.1.4.

Is this in 3.1.4?
I just checked the grompp and update code and everything seems fine.
Have you compared tpr files without and with 1-D freezing?

Berk.


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