News
Olex2 Workshop in Castellón, Spain
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Olex2 WorkshopCastellón, Spain
December 12–14, 2011
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In this workshop, we will cover the basic operational principles of the Olex2 software – from analysing diffraction data, structure solution, structure refinement and the presentation of crystallographic results. Many crystallographic concepts will be introduced and explained along the way. There will be plenty of opportunity for small-group interaction throughout the event. The workshop will be suitable for scientists of all levels of previous experience. We especially welcome synthetic chemists with an interest in structure determination. |
The Olex2 workshop will be held in the Universitat Jaume I in Castelló de la Plana. The workshop is organised locally by Dra. Rosa Llusar Barelles in conjunction with Dr. Horst Puschmann of OlexSys, Durham University, UK. For more information, please contact us. Mon, December 12th
12:00-13:00 Seminar: “Introduction to the research project that resulted in Olex2” 15:00-18:00 Workshop Part 1: “Introduction to the Basic Operation of Olex2” Tue, December 13th
10:00-13:00 Workshop Part 2: “Advanced Features of Olex2”
15:00-18:00 Workshop Part 3: “Working with Olex2 – Your Own Structures I ” Wed, December 14th
10:00-13:00 Workshop Part 4: “Working with Olex2 – Your Own Structures II ” 15:00-18:00 Workshop Part 5: “Working with Olex2 – Your Own Structures III” |
BCA CCG Meeting 2011 in Harwell
Olex2: New in the next version
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Aromatic RingsExtending chemical structure drawing by adding a torus to the aromatic rings (use ChemDraw when to switch on temporarily (e.g. for making pictures), or enable it permanently in the .options file (in the Olex2 installation directory) by adding 'aromatic_rings=true' |
Symmetry ConstraintNew non-crystallographic symmetry constraint (if you want to try this for two identical groups: select any atom in each of the two groups and then type constrain same group 2. olex2.refine only! |
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New ADP RestraintsNew restraints to either restrain the Ueq of two atoms to a number, or the Ueq/ADP volume to be similar. Select the atoms and type
You may need to change the default restraint weight to smaller values (like 0.001 or smaller) to see a visible effect. olex2.refine only! |
Direct deposition of CIF to CSD is now available from Olex2
(see the original at CCDC website)
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Olex2 1.1.5 released
The new version provides a number of features:
- tutorials - to help you to start with Olex2
- olex2-refine - new, fully featured, smtbx based refinement with new angle and dihedral angle restraints and rotated ADP constraint and support for HKLF 5
- electron density maps for twinned datasets
- PovRay output including export of polyhedra, planes and iso-surfaces
- disorder modelling tools (mode fit, mode fit -s, available from the GUI)
- asymmetric unit reconstruction mode (mode grow -a)
- better treatment of H atoms for water - the H atoms are constrained and allowed to ride on and rotate around the oxygen atom; coordinated water and R-NH2 are modelled as rotating tetrahedral groups
- improving inversion function to take into account the space group change like in the case of P31 to P32
- built in cell search engine - a portable version of LCELLS, fast and efficient way to check if somebody in the lab already collected the dataset
- extended customisation available including the possibility to permanently restrict the angle to filter hydrogen bonds (hbond_min_angle=120), to restrict Olex2 from removing invalid instructions when reading INS file (preserve_invalid_ins=False) and invert the mouse for zooming (InvertMouse=False) stored in .options file. Other options will be developed for the next release.
- GUI support for multiple dataset CIFs
- files can now be read using HTTP links
- extended atom selection wildcards - use $*,type1,type2 to select all atoms but of specific type
- CCDC deposition and CheckCif report is available with a click of the button
- Solvent Accessible Voids calculation is added
22-30 August: IUCr International Congress in Madrid
16-22 August: IUCr Computing School
Heriot-Watt: Workshop postponed
This workshop was originally planned for August, 5 - and has now been postponed. A new date has not yet been set.
July, 8: Workshop in Regensburg University
June 9: Loughborough Workshop
June 8: Nottingham Workshop
BCA Spring Meeting 2011
Just with a poster - which ended up rather hidden, squashed between the back of some poster board and the wall. It was a very successful conference, though.
Olex2 Workshop at the Durham BCA School 2011
Poster advertising the Workshop
This is the 13th bi-annual crystallography school that has been held in Durham. There are 85 participants from many countries - and we are delighted that we have been invited to do a brief Olex2 workshop at this event.
The workshop will take place immediately after the last session of the school. We hope that we can demonstrate how all aspects of crystallography are brought together in Olex2
Our workshop was scheduled right at the end of the intensive school. It was a warm spring day in Durham, and Knott Hall in Trevelyan college was hot and you got a sense just how hard everyone there had been working all week. Surprisingly, almost all students stayed for the workshop (while all staff disappeared for a meeting on their own ;). We decided to make it a really short 'taster introduction', and finished after about 20 minutes. About 10 students stayed behind for a further hour for questions and advice with problems they had encountered when using Olex2 previously.
All in all, this was a successful brief Olex2 demo, and it was well worth our time - and has shown a large number of students from various backgrounds what Olex2 is about