[gmx-users] temp and press coupling

[maria papadopoulou]

Hi

As someone interested in using gromacs I have been looking at the mailing 
list and trying to decide on which  temp and presure coupling method to use. 
My preference would be to use Nose Hoover for temp and  Parrinello Rahman 
for pressure coupling, but I have read some posts that suggest that there 
are problems with these methods in gromacs:

NH
http://www.gromacs.org/pipermail/gmx-developers/2005-March/001062.html
http://www.gromacs.org/pipermail/gmx-users/2004-November/013017.html
Parrinello Rahman
http://www.gromacs.org/pipermail/gmx-users/2003-October/007426.html
http://www.gromacs.org/pipermail/gmx-users/2003-October/007426.html
and in paticular the fix mentione in the following link, for which i can 
find no further detials of:
http://www.gromacs.org/pipermail/gmx-users/2004-January/008670.html

Could someone please advise me as to how serious these problems are in 
paricular when using parrinello rahman with an octahedral box and isotropic 
pressure coupling.

I have v 3.2.1 installed

Thanks

Maria

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