[gmx-users] control the density of octane slab

Fri Sep 26 05:14:01 CEST 2003

Dear gmx-users,
    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.
Best wishes,
nanyu
______________________________________
Best wishes,
nanyu
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