[gmx-users] Quick question about pressure coupling

HANNIBAL LECTER hanniballecter13 at gmail.com
Wed Sep 11 15:01:50 CEST 2013

I am trying to simulate a peptide inside a nanotube and using isotropic
pressure coupling for the system. The nanotube is immersed in a cuboidal
box of water and aligned along the z direction of the box.

The XX, YY components of the stress tensor are about ~570 bars and the ZZ
component is about -1179 yielding a total pressure of about 2 bars whereas
my set pressure is ~1.01325 bars. Is this okay or should I be using
semiisotropic coupling?

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