[gmx-users] T-coupling/freeze groups

[Berk Hess]

On Wed, 17 Apr 2002, Rainer Boeckmann wrote:

>Hi,
>
>simulating a large water box at 1000bar with a numer of atoms (1000) 
>freezed I
>get a continuous temperature increase of 4K during 10ps after switching off 
>the
>temperature coupling. For the freezed atom group the non-bonded 
>interactions are
>additionally excluded. Does anyone know about the source of this 
>temperature
>increase?

Have you discussed this with Bert de Groot?
When using pressure coupling you could get some nasty effects
with freeze groups as the restrained particles are not scaled,
while the rest of the system is scaled. This was discussed about
a month ago in this list (with Bert).

Berk.






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