Dear GROMACS users, I am using version 5.0.2. I am studying the crystallization of a liquid molecular system, and I need to study the Static Structure Factor for my system. I know that you can obtain S(q)-1 setting the right option in g_rdf, but my questions are: 1) How does GROMACS compute it? It is just the Fourier transform of g(r) or it is calculated directly as <rho (q) rho (-q)>? 2) In the latter case, how can I get the static structure factor separately for the three cartesian axis? Thanks in advance,
Francesco Mambretti, LCP (Parallel Computing Laboratory, University of Milan) -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
