Publication

oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling

McArdle, Patrick
Identifiers
http://hdl.handle.net/10379/12706
 https://doi.org/10.13025/29007
Publication Date
2017-02-01
Keywords
computer programs, small-molecule crystallography, lattice analysis, photorealism, movies, pair distribution function, dissolution, bravais, energy, bonds
Type
Article
Downloads
Show all metadata
Citation
McArdle, Patrick (2017). oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling. Journal of Applied Crystallography 50 , 320-326
Abstract
Oscail is a program for small-molecule crystallography which includes crystal morphology prediction and an interface to molecular modelling. The Oscail graphical user interface can drive SHELX and Superflip for structure solution and SHELXL for structure refinement. The lattice analysis includes hydrogen bonding, halogen bonding and van der Waals contact stacking. Other facilities include interactive bar charts of space-group frequencies in the Cambridge Structural Database, powder diffraction pattern calculation and reduced cell cluster analysis of structures. The graphics output includes thermal ellipsoid plots and rendered OpenGL and Raster3D photorealism in stills and movies. The molecular modelling includes quantum calculations (MOPAC, extended Huckel and density functional theory) and TINKER molecular mechanics.
Funder
Publisher
International Union of Crystallography (IUCr)
Publisher DOI
Rights
Attribution-NonCommercial-NoDerivs 3.0 Ireland
cbn
Collections
Externally hosted open access publications with University of Galway authors (2)