Step 4 - RDF and Structure Factors
Let’s create our correlation layer:
Layer ⇨ Create ⇨ Correlations ⇨ RDF and Neutron S(Q)
Recall that our
ImportTrajectory module is running every iteration, so our correlation calculation layer needs to do the same:
Go to the
G(r) / Neutron S(Q) layer tab
Change the frequency in the Layer Control at the top-left of the tab from
5to1
Let’s do a quick, single iteration to make sure everything is working as expected:
Ctrl-1
What will have happened in this iteration is that a single frame will have been read in from the trajectory into the configuration and, if we’ve got everything else set up correctly, from which some sensible-looking radial distribution functions and (neutron-weighted) structure factors will have been calculated.
Go to the
NeutronSQ module and open its tab
The total F(Q) should look like this:
Total neutron-weighted structure factor from the first frame of the reference trajectory