Hi, I am wondering how the fourierspacing parameter corresponds to fourier_nx, fourier_ny, and fourier_nz. The manual (http://manual.gromacs.org/current/online/mdp_opt.html#ewald) says, "For ordinary Ewald the spacing times the box dimensions determines the highest magnitude to use in each direction." Will you please help me with an example of this?
Suppose I have fourierspacing = 0.24 nm, and my box dimensions are 3.3 nm, 3.3 nm, and 30 nm along x, y, and z. Then what are the values of fourier_nx, fourier_ny, and fourier_nz? fourier_n* is a dimensionless integer, and I don't understand how we can get a dimensionless number from multiplying two quantities that each have dimensions of nm. Should I actually divide the box dimension by fourierspacing, so that (fourier_nx, fourier_ny, and fourier_nz) = (3.3 nm / 0.24 nm, 3.3 nm / 0.24 nm, 30 nm / 0.24 nm) = (13.75, 13.75, 125) ~ (14, 14, 125)? Or am doing this incorrectly? Thank you so much for your time! 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
