Step 5 - Set Up Analysis
We’ll add a basic analysis layer and calculate the IPA-water centre-of-mass RDF as an example - feel free to add others into the layer as your curiosity dictates, but bear in mind that the test trajectory is quite small, so properties requiring a lot of statistics will not do well here.
Layer ⇨ Create… ⇨ Empty
Double-click the layer tab and rename it to
Analyse
Show the module palette for the current layer by clicking the button at the bottom of the module list on the left
Drag a
SiteRDF module from the Import section into the layer
In the
SiteRDF module itself:
Set SiteA to the centre-of-mass site for IPA you created earlier
Set SiteB to the centre-of-mass site for water