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

Mark Abraham mark.j.abraham at gmail.com
Tue Aug 26 10:34:08 CEST 2014


It's hard to help without actual details of your P-R settings and GROMACS
version! Do things work with non-stochastic integrators?


On Tue, Aug 26, 2014 at 10:00 AM, Haiyang Zhang <
haiyang.logan.zhang at gmail.com> wrote:

> 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
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