[gmx-users] PME & semiisotropic pressure coupling

[jozef hritz]

In manual is warning about using PME in combination with anisotropic
pressure coupling.
I have quite big system (4.5nmx4.6nmx9.9nm) consisting of membrane and
protein. Maybe I am wrong, but I think I should use both PME and
semiisotropic pressure coupling (perpendicular to membrane plane).

How can I detect the presence of wrong ordering?

Used mdp parameters (should be changed?):
optimize_fft        = yes
coulombtype         =  PME
rlist               =  0.9
rcoulomb            =  0.9
rvdw                =  1.4
fourierspacing      =  0.12
pme_order           =  4
ewald_rtol          =  1e-5

Pcoupl              =  berendsen
Pcoupltype          = semiisotropic
tau_p               =  0.5  0.5
compressibility     =  0    4.5e-5
ref_p               =  1.0  1.0
  

	Thank You very much
							Jozef