[gmx-users] appropriate coupling constants for extended systems

Malcolm Gillies malcolm.b.gillies at anu.edu.au
Mon Aug 25 08:54:01 CEST 2003


I'm wondering if anyone can give me some rules of thumb, wise words,
and/or literature references, on choosing coupling constants for
Nose-Hoover and Parrinello-Rahman extended system schemes. Frenkel and
Smit isn't helping me much here. At the moment, for an NPT simulation, I
have something like:

    ; Nose-Hoover coupling is on in two groups
    Tcoupl              =  Nose-Hoover
    tau_t               =  0.1      0.1
    tc-grps             =  protein  sol
    ref_t               =  300      300
    ; Pressure coupling is on
    Pcoupl              =  Parrinello-Rahman
    Pcoupltype          =  isotropic
    tau_p               =  0.5
    compressibility     =  4.5e-5
    ref_p               =  1.0


Malcolm Gillies <Malcolm.B.Gillies at anu.edu.au>
Postdoctoral Fellow, Computational Proteomics and Therapy Design Group,
John Curtin School of Medical Research, Australian National University

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