[gmx-users] box size changing during isotropic pressure coupling

chris.neale at utoronto.ca chris.neale at utoronto.ca
Sun Jul 20 14:33:49 CEST 2008

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:  

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?


More information about the gromacs.org_gmx-users mailing list