Approaches to Modelling Disorder

Tuesday 23rd May 2017 10:00am to 5:00pm

Register online at https://tinyurl.com/kf5mhn9

The idea of this course is to provide tips and tricks as to how various types of disorder can be modelled and to obtain the best outcome from given diffraction data. Participants will also have the chance to work on their own disorder problems (submitted in advance) under expert guidance.

The topics covered will include:

  • Positional disorder
  • Symmetry-related disorder
  • Rotational disorder
  • Conformational flexibility
  • Solvent disorder

Participants should have a general understanding of crystallography and be capable of solving basic structures on their own. The workshops will be carried out using Olex2 and SHELX and as such participants will be required to bring their own laptops, with current versions installed.

Draft timetable (subject to change)

10 – 10.25 Registration (Tea/Coffee)

10.25 – 10.30 Welcome

10.30 – 11.15 Talk: Introduction to disorder, how to spot it and how to deconvolute basic disorder

11.15 – 12.30 Workshop 1 – Basic disorder modelling worked examples

12-30 – 13-30 Lunch

13.30 – 13.45 Talk – Dealing with more complex disorder problems

13.45 - 15.00 Workshop 2 – Complex disorder examples

15.00 – 15.15 Coffee Break

15.15 – 16.45 Workshop 3 - Work on own disorder problems along with further complex examples

16.45 – 17.00 Closing remarks

For further information regarding this event, please contact, Dr Peter Horton (p.n.horton@ncs.ac.uk)

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