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<P><FONT color=#ffffff>Dear gmx-users,</FONT></P>
<P><FONT color=#ffffff> I have tried to user semiisotropic
coupling to simulate the octane slab for inserting the ion channel into it. My
coupling parameters are following:</FONT></P>
<P>pcoupl
=
berendsen<BR>pcoupltype
=
semiisotropic<BR>tau_p
= 1.0 1.0<BR>compressibility = 4.5e-5 1e-30
<BR>ref_p
= 1.0 1.0</P>
<P>E_ z
= 1 2.5 0</P>
<P>But my octane slab crashed with 1ns. I do not know the reason. Would you
please give me some advices?</P>
<P>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.</P>
<P>Thanks for any advances.</P>
<P>Best wishes,</P>
<P>nanyu</P>
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