[gmx-users] Is pressure coupling required in a simulation?

Darrell Koskinen darrellk at ece.ubc.ca
Mon Nov 9 06:27:46 CET 2009

I was wondering if you could tell me if pressure coupling is always 
required in a simulation? The reason I am asking is because when I run 
my simulation with pressure coupling disabled my simulation completes 
without any warnings, but when I run my simulation with pressure 
coupling enabled I experience a segmentation fault and am presented with 
the following message:

Warning: 1-4 interaction between 27252 and 28244 at distance 2.183 which 
is larger than the 1-4 table size 2.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file

In my simulation, I have an infinite graphene sheet parallel to the 
xy-plane and thought that maybe the pressure coupling is causing extreme 
pressure to build up within the graphene sheet. Could this be the case?

If this is the case, then can I simply run my simulation with pressure 
coupling turned off or is pressure coupling required?

Please provide me your comments.



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