[gmx-users] freezegroups

[Bert de Groot]

Berk Hess wrote:
> 
> Hi,
> 
> Bert, you probably have constraints?
> Atoms in 1-D freezing might still move because the have constraints.

yes that was it. After switching off the constraints the 1D freezing
works. thanks! I guess this applies to both lincs and shake? (I used lincs).

> In 3-D freezing this probably does not happen, since frozen particles
> are only constrained to frozen particles.
> It is not easy to implement combined 1-D freezing and constraining.
> 

I can imagine. Maybe a word of warning in grompp or in the manual would
save people from being caught in the same trap?

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
____________________________________________________________________________