# 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.

MagresView NMR Database Pseudopotential Database
A JavaScript, JMol-based viewer for computed NMR data in the Magres file format. CCP-NC has developed a repository for the results of first principles calculations of NMR data for solid-state structures. The supported file format is the .magres format used by CASTEP and other calculation codes, such as Quantum ESPRESSO.

Researchers who have generated magres files are encouraged to upload them to this repository, and so make them easily accessible to the wider community. Initially this will function simply as a data repository, but the data will be integrated with international data-sharing and database initiatives over the next few years. Note that you will require an ORCID id in order to deposit data.
CASTEP pseudopotential strings and data for the elements

#### Funding

The CCP-NC is funded by the Engineering and Physical Sciences Research Council (EPSRC) grant: EP/T026642/1. Any publications arising thanks to the support of CCP-NC should be acknowledged using this grant number. The current list of CCP-NC-supported publications can be found here.

# CASTEP Workshop 2022

The CASTEP Developers Group are pleased to announce that a hands-on training workshop will be held in Oxford from 19th - 23rd September 2022.

Application form

Further Details

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) method...

Date: August 5th at 1:39pm

# CCP-NC Online Meetings

Dear Friends and Colleagues,

We would like to invite you to the inaugural CCP-NC Online Workshop, a new workshop series focussing on discussions of computational NMR crystallography.

6th April 2022
14:00–16:30 (UK time)

Inaugural meeting programme...

Date: March 23rd at 2:20pm

# 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...

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