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. Best wishes, Andrew DeYoung Carnegie Mellon University -- 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
