[gmx-users] structure factor
yousung at gmail.com
Tue Mar 21 00:44:22 CET 2006
How is pbc handled in calculating structure factors (SF) from MD simulation
in general? I wrote a small program to compute SF for a box of water given
the trajectory obtained from Gromacs, but it suffers from an edge effect
Do people (or does Gromacs) calculate radial distribution function (RDF)
first with pbc considered, and then fourier transform it to get SF?
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