[gmx-users] Pressure coupling for anisotropic system
lindahl at csb.stanford.edu
Mon Oct 6 19:07:01 CEST 2003
If you are doing full anisotropic coupling you will need six values
each for reference pressure and compressibility. The first three
correspond to the diagonal of the tensor, and the other three to the
off-diagonal elements. A normal compressibility (water) is in the order
of 5e-5, but it depends somewhat on your system. Unless your system can
support shear/stress you should use pressure=0 for the off-diagonal
Tau_p still controls the timescale of the coupling, which depends on
your system. Most people use from 1 to 20 (picoseconds).
On Monday, October 6, 2003, at 04:31 AM, hiroo_fukunaga at fujifilm.co.jp
> Hello gmx users,
> I do not know how to make .mdp file for the simulation of an
> 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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