[gmx-users] Static structure factor

Francesco Mambretti francesco.mambretti at studenti.unimi.it
Tue Oct 21 12:29:05 CEST 2014

 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)

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