[gmx-users] anisotropic pressure coupling for temperature annealing

Alan Dodd anoddlad at yahoo.com
Wed Oct 10 10:51:38 CEST 2007

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 <sansanqin00 at mails.tsinghua.edu.cn>
To: gmx-users at 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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