From: Matteo Guglielmi <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: GMX-LIST <[email protected]>
Subject: [gmx-users] Anisotropic Pressure
Date: Fri, 15 Jun 2007 19:11:50 +0200
Hello Folks,
Is there any difference between these two anisotropic pressure setup?
### 1st setup ###
pcoupl = berendsen
pcoupltype = anisotropic
tau_p = 5.0 5.0 5.0 0.0 0.0 0.0
compressibility = 4.53e-5 4.53e-5 4.53e-5 0.0 0.0 0.0
ref_p = 1.025 1.025 1.025 0.0 0.0 0.0
### 2nd setup ###
pcoupl = berendsen
pcoupltype = anisotropic
tau_p = 5.0 5.0 5.0 5.0 5.0 5.0
compressibility = 4.53e-5 4.53e-5 4.53e-5 0.0 0.0 0.0
ref_p = 1.025 1.025 1.025 1.025 1.025 1.025
If the compressibility is zero, the corresponding unit-cell degree of
freedom
will not change, so effectively there is no difference.
Which one would you suggest for anisotropic coupling (solvated pore
immersed into a membrane)
Neither, you should probably use surface-tension coupling.
Berk.
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