[gmx-users] PME & semiisotropic pressure coupling

Erik Lindahl lindahl at stanford.edu
Tue Jul 30 18:37:46 CEST 2002

jozef hritz wrote:

>In manual is warning about using PME in combination with anisotropic
>pressure coupling.
>I have quite big system (4.5nmx4.6nmx9.9nm) consisting of membrane and
>protein. Maybe I am wrong, but I think I should use both PME and
>semiisotropic pressure coupling (perpendicular to membrane plane).
>How can I detect the presence of wrong ordering?
Just go ahead and simulate it, but check the area and volume of the 
system to make sure it doesn't get distorted. You can also check things 
like order parameters and the fraction of gauche bonds. If it looks ok 
after a couple of nanoseconds you there's no need to worry :-)



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