[gmx-users] freezegroups

[Bert de Groot]

Erik Lindahl wrote:
> 
> 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

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________