[gmx-users] Pressure coupling with stochastic integrator for triclinic box

[Haiyang Zhang]

Dear Gmx Users,

Recently, I used Parrinello-rahman (PR) pressure coupling to simulate a
periodic metal-organic framework (MOF) system. The box is triclinic with
angles of 90, 90, 120 degree.The system was simulated using a stochastic
integrator. Isotropic and anisotropic pressure coupling have been tested,
and the results show that PR method does not give correct pressures.

However, a more robust berendsen (BD) method can give the reasonable
pressures for both isotropic and anisotropic coupling. PR is known to
perform better than BD, so I prefer to use PR to couple poressure.

Did someone have any clue fixing this problem ? Thanks in advance.

With my best wishes, Haiyang