[gmx-users] Structure Factors in g_rdf

Justin MacCallum jlmaccal at ucalgary.ca
Mon Oct 22 22:38:14 CEST 2001

Hi all,

does anyone know anything about calculating structure factors using g_rdf?
In the source that I downloaded, the structure factor calculations don't
work at all.  After fixing the start of the do_sq function to read in a
topology file, the program appears to work.  However, if I run a simple
octane system with a 5x5x5nm box and an octane system with 8 times as many
molecules and a 10x10x10nm box, I get s(q) curves that are scaled by a
factor of 2 in the q dimension, which I don't think is correct.



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