Overview
In this tutorial you will model data of a molecular solid, paracetamol, at room temperature and low temperature. A "rigid body" will be constructed and used to describe the well-defined geometry of the molecule. Different ways of describing the differences between the PDF peak shapes from intermolecular (between molecules) and intramolecular (within molecular) correlations will be investigated.
Required files
para_300K_pdf.xy
para_100K_pdf.xy
para_partial.rgd
para.cif
This tutorial is split into two sections; An introduction to rigid bodies and how to fit molecular data without them, and then a more in-depth look at using rigid bodies.