Structure factor S(q) of argon was calculated from the pair correlation function g(r) using the Fourier transformations. The pair correlation function g(r) was calculated at T = 85 K and P = 0.0001 GPa via NPT-ensemble based Monte Carlo simulations using the (12-6) lennard jones potentials.
naveenkaliannan / structurefactor Goto Github PK
View Code? Open in Web Editor NEWA simple matlab code to compute the structure factor S(q) from pair correlation function g(r)