[gmx-users] temp and press coupling
maria_papadopoulou55 at hotmail.com
Sun Jan 1 20:01:08 CET 2006
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:
and in paticular the fix mentione in the following link, for which i can
find no further detials of:
Could someone please advise me as to how serious these problems are in
paricular when using parrinello rahman with an octahedral box and isotropic
I have v 3.2.1 installed
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