[gmx-users] g_rdf (structural factors)

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Jul 11 09:09:37 CEST 2002

> Dear gromacs users,
> I am trying to calculate structural factors with g_rdf. Where can I read 
> more about the definition of these structural factors? Are these 
> obtained from experiment?
> What kind of file is .tps ? How can be obtained or made? Running g_rdf I 
> got the following error with -sq option:
> Fatal error: Need a tps file for calculating structure factors
> Thank you for your comments.

Dear Valentin

You can read, e.g.  "Theory of Simple Liquids"  by Jean Pierre Hansen,Ian
R. McDonald. The g_rdf computes the radial distribution function and the
structure factor is obtained by the Fourier transformation of the rdf. The
structure factor can be obtained from experiment, e.g x-ray scattering or
neutron scattering depending on the system of study.



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