Collaborative Computational Project for NMR Crystallography

CCP-NC supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers, and application scientists by developing and integrating software across the area of NMR crystallography. This is an emerging field, recently recognised by the International Union of Crystallography, defined as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder, and dynamics in the solid state.

Support for the research community includes, but is not limited to:

Development Electronic structure calculations Training HPC access
CCP-NC develops and contributes to data processing and visualisation tools Enabling the use of state-of-the-art electronic structure calculations Training and practical support for ab initio calculation of NMR parameters CCP-NC has an allocation of computational time on Young a Tier2 facility hosted in UCL. Members of the UK solid-state NMR community can apply for an account. See the user guide for information on how to run jobs on Young.

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The CCP-NC is funded by the Engineering and Physical Sciences Research Council (EPSRC) grant: EP/T026642/1. To acknowledge CCP-NC support, text of one of the forms below should be used:

This work was facilitated by software tools (specifically X and Y) developed by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.


This work directly benefitted from networking / training activities run by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.

The current list of CCP-NC-supported publications can be found here.

EPSRC logo


The CCP-NC bursary has helped me to attend my first international NMR conference, EuroMar22 in Utrecht (Netherlands). As a 2nd year PhD student my work was presented as a poster on my PhD project, which involves accurately determining the crystal structure of compound by both solution- and solid- state NMR in conjugation with DFT-GIPAW. During the poster sessions, the work had attracted the attention of specialists either in solution-state or solid-state, which had allowed me to gain valuable networking skills and scientific knowledge from the conference. In addition, research from other scientists has inspired me with new applications for my work going forward and invaluable understanding in other areas of science. I would like to thank the CCP-NC for the funding, which facilitated my attendance at EuroMar22.



CASTEP Masterclass 2024

A CASTEP NMR Masterclass will be held in Oxford 8th-10th July 2024.

Topics to be covered include:

  • GIPAW theory of NMR parameters in solids (shielding, EFG, J)
  • Relativistic effects on NMR parameters (heavy atoms)
  • Running efficiently on parallel machines
  • Visualisation and post processing t...
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Date: May 13th at 3:13pm

CCP-NC Online Meeting on Organic crystal structure prediction

Dear Friends and Colleagues,

We would like to invite you to our upcoming CCP-NC Online Workshop on the subject of crystal structure prediction (CSP) in organic systems.

We will be hosting two fantastic speakers at this event: Dr Isaac Sugden and Dr Jonas Nyman, both from the CCDC (Cambridge Cry...

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Date: November 15th at 11:14am

MagresView 2.0

We have been completely re-building our NMR visualisation tool, MagresView, from the ground up. Version 2.0 is built on top of our own custom visualisation package, CrystVis-js, that allows us to have full control over the way crystal structures and NMR-related quantities are represented and display...

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Date: March 7th at 12:06pm

A toolbox for improving the workflow of NMR crystallography

Patrick Szell, a postdoc from the University of Warwick, working with AstraZeneca as part of a Knowledge Transfer Partnership, has developed a set of scripts for streamlining and standardising NMR crystallography calculations within Materials Studio and TopSpin.

These scripts, based on the .magre...

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Date: November 1st at 4:00pm

HPC access on Young

CCP-NC members and their groups can now apply for access to Young, a new supercomputer. More details here

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Date: October 1st at 4:00pm

MagresView paper published

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

available here

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Date: January 1st at 4:00pm