Commission on Crystallographic Computing


Day 1 - August 15th

Local organiser
Macromolecular crystallography: from isolated programs to full package Eleanor Dodson
Crystallographic methods: historical perspective
M. R. N. Murthy
Statistics and Bayesian statistics in crystallography
Tom Terwilliger
Structure factor statistics and electron density
Garib Murshudov
Day 2 - August 16th: Basic crystallography and algorithms

Quality of diffraction data
Kay Diederichs
Processing data collected with Pilatus/Eiger detectors
James Parkhurst
Coffee break

High-performance computing using python and OpenCL/
modular approach to crystallographic software development

Vincent Favre-Nicolin


Design of pipelines: Reuse of existing tools
Santosh Panjikar
GUI design: science or psychology?                  
Harry Powell

Day 3 - August 17th: Software development and tools

Singular-value decomposition of Rietveld least-squares matrix
Patrick Mercier
Recent advances in refinement of small molecule structures
Richard Cooper
Coffee break

IISC Alumni Association Lecture Eleanor Dodson


Discussions - Software tools and languages in crystallography

Fundamental parameters approach in X-ray powder diffraction         
Marcus Mendenhall
Computational and graphical tools in powder diffraction analysis
Corrado Cuocci

Day 4 - August 18th: Powder diffraction and structure solution methods
Visit to Mysore Palace, Bird Sanctuary
Coffee break


Venue Resort near Mysore (to be finalized)
Structure solution from powder data
Corrado Cuocci
Algorithms and coding of PDF approach to analyze nanophase materials
Simon Billinge


Day 5 - August 19th: Challenges in crystallographic software development and beyond

Electron Diffraction data - new perspectives
Lucáš Palatinus
Free electron laser data - problems and challenges
Thomas White
Coffee break



TLS and normal modes
Shekhar Mande
Neutron diffraction scattering analysis / Software development workflow
Simon Billinge
Discussions - Challenges in crystallographic computing
Cricket Match IISc Gymkhana grounds 4:30-6:30pm

Day 6 - August 20th

Breakfast and departure


Bangalore, India - Crystallographic Computing School (15th-20th August 2017)

These pages are maintained by the Commission Last updated: 15 Oct 2021