[gmx-users] gromacs: sound wave in liquid?
dommert at icp.uni-stuttgart.de
Wed Aug 24 18:43:50 CEST 2011
On Wed, 2011-08-24 at 12:25 -0400, Juliette N. 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.
this sounds like a task for a Lattice-Boltzmann code, which is
unfortunately not implemented in GROMACS. Moreover as I assume that
Coulomb interactions are involved, you perhaps will also get into
trouble with momentum conservation, which is hard to achieve with the
analytical form of the present SPME. An alternative would be to use the
Ewald summation, but this code just runs in serial and for studying
sound waves, I assume you need a quite large system, rendering Ewald
extremely expensive as it scales with N^(3/2) in the best case.
> Thank you all,
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Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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