Have you simulated the system without the annealing, to see if it does the same
thing? Bilayers are very sensitive to minor changes in setup, using someone
else's equilibrated bilayer coordinates doesn't mean it's equilibrated for your
system.
----- Original Message ----
From: Q733 <[EMAIL PROTECTED]>
To: gmx-users@gromacs.org
Sent: Wednesday, October 10, 2007 6:40:06 AM
Subject: [gmx-users] anisotropic pressure coupling for temperature annealing
Dear gmx-users, I used anisotropic p-coupling for lipid bilayers and annealed
the system from 330K-300K at the ratio of 2 degree/ns.And the x dimension and y
dimension increased with time in the whole procedure, but actually the
area/lipid should decrease when tempreture decreases. I think there may due to
the P couple parameters I used. Now I write them here:
tau_p = 2.0 2.0 2.0 0 0 0
compressibility = 4.5e-6 4.5e-6 4.5e-6 0 0 0
ref_p = 1 1 1 1 1 1
Is there anything wrong with my parameter? or should I use
ref_p = 1 1 1 0 0 0
I saw someone use this ref_p before.
Any suggestion will be appreciated, thanks in advance.
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