A knowledgeable and helpful gromacs user has pointed me to some
bugzilla comments: http://bugzilla.gromacs.org/show_bug.cgi?id=165
that reference revision comments:
http://www.gromacs.org/gromacs/revisions/
Berk Hess
13 Feb 2008
box distortion with pressure coupling
In all Gromacs versions before 4 the box shape would "diffuse" over
time when using (semi)isotropic pressure coupling. This issue (only
noticable for very long simulations) has been fixed for version 4.0.
#######
This sounds like the source of the problem that I outlined earlier. I
wonder if anybody can expand upon the exact nature of the bug so that
I can make the necessary increases in my error bars or otherwise
compensate for the bias that may have resulted from this effect?
Thanks,
Chris.
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