[gmx-users] Pressure coupling for anisotropic system

[hiroo_fukunaga at fujifilm.co.jp]

Hello gmx users,

I do not know how to make .mdp file for the simulation of an anisotropic
system,
e.g. crystal (a.eq.b.ne.c, alpha=90, beta=90, gamma=120).
A part of the .mdp file is as follows.

Tcouple            = nose-Hoover
ref_t                 = 300
tc_grps             = system
tau_t                = 0.1
Pcouple           = Parrinello-Rahman
Pcoupletype     = anisoitropic
tau_p               = ???
compressibility = ???
ref_p               = 1.0

What  values and how should I input for tau_p and compressibility.

Thank you.

Hiroo Fukunaga