[gmx-users] structure factor

[Yousung Jung]

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
(hard-sphere scattering).

Do people (or does Gromacs) calculate radial distribution function (RDF)
first with pbc considered, and then fourier transform it to get SF?

Thanks!

Yousung
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060320/a11f0717/attachment.html>