[gmx-users] anisotropic pressure coupling for temperature annealing

Q733 sansanqin00 at mails.tsinghua.edu.cn
Wed Oct 10 07:40:06 CEST 2007


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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