[gmx-users] Reg:Pressure coupling not enough values (I need 2)

vinothkumar mohanakrishnan kmvinoth at gmail.com
Tue Oct 26 09:00:30 CEST 2010

Hi all

I want to equilibrate DCE molecules(108) in the NPT ensemble. the pressure
coupling iam using semiisotropic coupling. i found a similar question in the
archive but the links in that was not active (
http://www.mail-archive.com/gmx-users@gromacs.org/msg22160.html) i know i
need to give two values.but where to give is my question? below is my part
of the mdp file. any help is highly appreciated.

; Pressure coupling is on
pcoupl        = Berendsen
pcoupltype    = semiisotropic
tau_p        = 2.0
ref_p        = 1.0
compressibility = 4.50e-5

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