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 of 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
  • travel fund
  • HPC access

News:

BCA-IG meeting, 13-14 November 2018


The Industrial Group of the British Crystallography Association and the CCP-NC are happy to announce a joint meeting entitled "Holistic Approaches to Structural Characterisation" on the 13-14th November (mid-morning to lunchtime).

The meeting will focus on presenting NMR crystallography (particula...

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Date: October 25th at 8:57pm

NMR calculations with Materials Studio protocols


Andrew Tatton spent four months working with Les Hughes and Helen Blade at AstraZeneca as part of a CCP-NC project to widen participation in the field of NMR crystallography. One of the results of this collaboration are detailed protocols on how to set up and carry out NMR calculations with Material...

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Date: April 19th at 12:16pm

HPC access on Thomas


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

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Date: September 1st at 12:31pm

MagresView paper published


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

available here

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Date: August 18th at 2:25pm