[gmx-users] Naughty Vacuum Bubble in our Vesicle

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Mon Oct 27 19:16:58 CET 2014

Hello Bjorn

I don't know if it related to your problem, but I see a typo in our mdp file for the pressure coupling: 

Pcoupltype               = isotropic ;semiisotropic   
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p                    = 4.0  4.0  
compressibility          = 3e-5 3e-5
ref_p                    = 1.0  1.0

You should have only one value for tau_p, compressibility and ref_p if you want to use an isotropic pressure coupling scheme in simulation (and two in case of semiisotropic). Strange that grompp did not mention this error.



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