[gmx-users] how to control the density of octane slab.

吴显辉 nanyu101 at sina.com
Fri Sep 26 05:02:00 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,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20030926/a929e1c0/attachment.html>

More information about the gromacs.org_gmx-users mailing list