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.
Hi, 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. /Flo > > Thank you all, > Regards, > J. > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: domm...@icp.uni-stuttgart.de Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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