CCP-NC Online Meeting on Computational NMR Crystallography Software
Dear Friends and Colleagues,
We are resuming our CCP-NC Online seminar series and invite you to join the first of these. In this meeting we will cover the main CCP-NC-developed tools for computational NMR crystallography.
Kane Shenton (STFC) will showcase the capabilities of the Soprano python library, the MagresView 2.0 web app, as well as some new tools in the works.
CCP-NC Software for Computational NMR Crystallography
Speaker:
Dr Kane Shenton, STFC
Chair:
Prof. Paul Hodgkinson, University of Durham
When and where:
Thursday 11th June 2026
1-2pm (UK)
Online via Microsoft Teams. Register below to receive the joining link.
How to participate:
Registration is free:
Feel free to share the registration link with anyone you think might be interested.
Check out our events page for more details and for past events.
What are these meetings?
These are regular, short, focused discussions on computational topics of interest to NMR crystallographers and beyond. The format is a short presentation followed by an extended discussion session, so do bring your questions, requests for new features, bugs, or any other topics you'd like to discuss around software for NMR crystallography.
Topics covered in this series include:
- Finite temperature effects/dynamics
- Transition state searching
- Nuclear quantum effects
- Running efficiently on large systems
- Crystal structure prediction
- Relativistic effects
- J coupling
- Static positional/compositional disorder
- XC functionals (with a focus on SCAN)
- Pre- and post-processing of results
We look forward to seeing you there!