compressibility = 0 0 0 0 0 0 ; off diagonals are zero
too!(hence 6 values,
as
suggested by Erick
Lindahl on one of the
replies)
ref_p = 0 1
pcoupltype = semiisotropic ; requires two values
x/y and z.
Hi Priyanka,
if you chose semi-isotropic coupling, then you have to define 2
compressibility values: x/y and z.
As long as you want a NPAT simulation, then write in the .mdp file:
compressibility = 0.0 4.5e-5
Cheers,
Pedro.
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