The CCDC Virtual Workshops are a series of hands-on virtual workshops, where you learn how to use different components of CCDC software.

These sessions are entry-level for beginners of the CSD Software.

The format is “Show one, try one, explore more!”:

  • Show one: A guided demo of the software by the CCDC tutors.
  • Try one: A hands-on example for you to try during the session, with CCDC instructors on hand to help.
  • Explore more: Summary of learning outcomes, challenges, and quizzes.

Find the resources and useful links below.

 

If you have any questions, feel free to email: hello@ccdc.cam.ac.uk. We’re happy to help.

Particle Surface Analysis

 

👩‍🏫 How Crystal Structure Affects Particle Behaviour

 

Materials:

Particle Informatics tools enable the wealth of data in the Cambridge Structural Database (CSD) to be used to provide insight into the surface chemistry and topology of crystal facets and to explore structural features that are important to mechanical properties.

We will provide an overview of the functionality available in the CSD-Particle suite, focusing on tools for particle surface analysis. We will also have hands-on activities to teach you how to use the desktop molecular visualizer software Mercury for:

  • Identification and analysis of potential slip planes.

  • Surface analysis.

  • Calculation of Full Interaction Maps on surfaces.

 

Software requirements

This is an interactive workshop, you’ll need access to CSD-Particle.

All academic licenses include CSD-Particle. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to CSD-Particle, we can provide you with a temporary licence. When you register, please check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up to date version of the software. Click here for more information.

 

Entry requirements

This workshop is open to everyone who wants to learn hands-on how to use the tools from the new CSD-Particle suite to visualize and analyse surface properties in the context of particles.

Familiarity with Mercury and Full Interaction Maps (FIMs) would be ideal. If you have not used Mercury or FIMs before, we would recommend the following modules from our on-demand CSDU courses:

Visualization & Analysis

 

👩‍🏫 Advanced functionality for visualization and analysis of structures in Mercury

 

Materials:

We will focus on tools from the CSD Software designed to enhance and assist the visualization and analysis of structural data. You will learn some tips and tricks for using a range of functionality in our desktop molecular visualization software Mercury.

We will also have hands-on activities to teach you how to use a range of Mercury functionality including:

  • Conformer generator, for generating plausible conformers of compounds of interest.
  • Structure and molecule overlay, for comparing crystal structures packing and molecular conformations and stereochemistry.
  • Applications of the new disorder visualization feature.
  • Visualization of slice of the crystal packing along BFDH planes.
  • CSD Python API menu - no need for coding with the pre-loaded functionality!
  • And more hidden Mercury tips and tricks!


Software requirements

As this is an interactive workshop, you’ll need access to the full functionality in Mercury.

All academic licenses give you access to the full range of features covered in this workshop. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to the CSD, we can provide you with a temporary licence. When you register, please check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up to date version of the software. Click here for more information.


Entry requirements

This workshop is open to everyone who wants to learn hands-on how to use Mercury to visualize and analyse structures, from beginners to experienced users.

Familiarity with the basics of Mercury would be ideal. If you have not used Mercury before, we would recommend the following module from our on-demand CSDU courses:

Polymorphic Structures

 

👩‍🏫 In-depth comparison of polymorphic structures using Mercury

 

Materials:

Learn how to combine different functionalities available in Mercury to analyse polymorphic structures and assess their stability. Our expert tutors will present and demonstrate examples using tools such as Mogul Geometry Check, Hydrogen bond statistics, Hydrogen bond propensities, Aromatics analyser, molecule and structure overlay tools and Full Interaction Maps (FIMs).

We will have hands-on activities to teach you how to use such functionality on your structures and structures in the CSD.

 

Software requirements

This is an interactive workshop, therefore you’ll need access to CSD-Materials. All academic licenses include CSD-Materials. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to the CSD, we can provide you with a temporary licence. When you register, please check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up-to-date version of the software. Click here for more information.

 

Entry requirements

This workshop is open to everyone who wants to learn hands-on how to use Mercury to assess polymorphic forms.

Familiarity with navigating Mercury, Mogul and calculating FIMs would be ideal. If you have not used Mercury, Mogul or FIMs before, we would recommend the following modules from our free online training courses in our CSDU platform: