[gmx-users] Pressure coupling with stochastic integrator for triclinic box
haiyang.logan.zhang at gmail.com
Tue Aug 26 10:00:44 CEST 2014
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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