On Fri, 2012-04-20 at 11:35 -0400, Andrew DeYoung wrote: > Hi Florian and Mark, > > Thank you for your time! > > I am actually using (fourier_nx, fourier_ny, fourier_nz) ~ (14, 14, 125). > This is what a colleague who has recommended, although she is using a > different (somewhat slower) MD package. One question, if you have time. In > that other code, one specifies the maximum number of wave vectors along each > (positive or negative) direction. So specifying (14, 14, 125) in that codes > means "use 14 vectors along +x, use 14 vectors along -x; use 14 vectors > along +y, use 14 vectors along -y; use 125 vectors along +z, use 125 vectors > along -z". So that corresponds to something like (28, 28, 250) or (29, 29, > 251) actual grid points, I think. But in the Gromacs manual > (http://manual.gromacs.org/current/online/mdp_opt.html#ewald), I am not sure > if fourier_nx, fourier_ny, and fourier_nz specify "the number of grid points > along x, y, and z" or "the number of vectors to use along +x and -x; +y and > -y; and +z and -z". I think that Gromacs uses the former, but I am not > sure. >
Yes, Gromacs uses the former specification and a setting of 0.12nm Fourier spacing sounds much more reasonable. /Flo > Best wishes, > > Andrew DeYoung > Carnegie Mellon University > -- 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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