[gmx-users] Pressure coupling for anisotropic system

hiroo_fukunaga at fujifilm.co.jp hiroo_fukunaga at fujifilm.co.jp
Mon Oct 6 13:30:01 CEST 2003

Hello gmx users,

I do not know how to make .mdp file for the simulation of an anisotropic
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

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