[gmx-users] how to control the density of octane slab.
nanyu101 at sina.com
Fri Sep 26 05:02:00 CEST 2003
I have tried to user semiisotropic coupling to simulate the octane slab for inserting the ion channel into it. My coupling parameters are following:
pcoupl = berendsen
pcoupltype = semiisotropic
tau_p = 1.0 1.0
compressibility = 4.5e-5 1e-30
ref_p = 1.0 1.0
E_ z = 1 2.5 0
But my octane slab crashed with 1ns. I do not know the reason. Would you please give me some advices?
If I changed the pressure of x/y direction to 2, the density of octane will be changed. But I do not know the right density of octane slab.
Thanks for any advances.
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