[gmx-users] gromacs: sound wave in liquid?

[Jussi Lehtola]

On Wed, 24 Aug 2011 12:25:51 -0400
"Juliette N." <joojoojooon at gmail.com> wrote:
> Dear all,
> 
> Sorry if my question sounds irrelevant but I am wondering to know if
> in gromacs there is any tool for studying properties like sound
> wave/acoustic wave (An acoustic wave is a pressure oscillation that
> travels through liquid, in a wave pattern)?
> 
> I dont see such a tool in the manual but I thought maybe someone has
> an idea how to indirectly extract these information. Please let me
> know your ideas.

Given that pressure is a bit badly defined in MD simulations, I'd be
somewhat skeptical about this.

Not to mention the time scales - in order to simulate a sound wave say,
at 44 kHz, you'd need to get at least two periods in your simulations,
i.e. 45 microseconds, which is a *long* time on the nuclear / MD
timescale.
-- 
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Mr. Jussi Lehtola, M. Sc.         Doctoral Student
jussi.lehtola at helsinki.fi         Department of Physics
http://www.helsinki.fi/~jzlehtol  University of Helsinki
Office phone: +358 9 191 50 632   Finland
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Jussi Lehtola, FM                 Tohtorikoulutettava
jussi.lehtola at helsinki.fi         Fysiikan laitos
http://www.helsinki.fi/~jzlehtol  Helsingin Yliopisto
Työpuhelin: (0)9 191 50 632
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