5. Rigid Bodies - Paracetamol Well-defined Geometry Models

Owned by Daniel Irving
Last updated: Oct 25, 2024
1 min read

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

Tutorial Organisation

This tutorial is split into three sections: An introduction to rigid bodies and how to fit molecular data without them; how to create rigid bodies, and finally how to use rigid bodies in PDF refinements.