[gmx-users] anisotropic coupling tau_p values

Justin A. Lemkul jalemkul at vt.edu
Mon Mar 31 18:21:34 CEST 2008

Quoting pragya chohan <pragyachohan at hotmail.com>:

> hi
> please refer to my mail
> http://www.gromacs.org/pipermail/gmx-users/2008-March/033024.html I posted a
> question regarding taup_p to be used with anisotropic coupling.
> As qoted "A reasonable choice for relaxation time would be 100 fs. The
> compressibility and the relaxation time appear only as a ratio in the
> dynamics, so a larger compressibility is equivalent to a smaller relaxation
> time."
> I want to ask if we can give the value of tau_p 0.0 for diagonal elements
> while specifying for anisotropic coupling.
> Both tau_p 0.0 as well as 1.0 continue to run.

tau_p takes only one value.


> Any comments would be appreciated
> Cheers
> Pragya Chohan
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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