Release Notes: This release introduces the new concept of a container for data linking two atoms or spins, the interatomic data design. This is for NMR data such as the magnetic dipole-dipole interaction between two spins (including relaxation and RDC data) and NOESY data. This design significantly extends relax's flexibility and opens up new analysis type possibilities. Additional features and changes include the update of the relax copyright license to GPLv3, support for absolute or signless RDCs, and elimination of many GUI bugs in MS Windows.
Release Notes: This release adds support for reading 3D structures of organic molecules from Gaussian log files, the new lib.periodic_table and lib.nmr modules, the 'NS MMQ 3-site linear', 'NS MMQ 3-site', 'NS R1rho 3-site linear', and 'NS R1rho 3-site' relaxation dispersion models, R1rho dispersion data sets where multiple offsets and multiple spin-lock fields have been collected for each spin, the loading of spins directly from peak lists, and the reading of NMRPipe seriesTab files.
Release Notes: This release adds relaxation dispersion analysis. This support is complete and includes almost all analytic and numeric relaxation dispersion models in existence. It includes support for single, zero, double, and multiple quantum CPMG data and off-resonance R1rho data. An automated protocol has been developed to simplify the analysis, and a GUI has been designed around this auto-analysis. Relaxation dispersion calculations have been parallelized at the spin cluster and Monte Carlo simulation level for speed.
Release Notes: This release includes better pseudo-atom support, support for the value.write user function to allow model information to be written to a file, improvements to the 2D Grace plots, and fixes for missing log messages when running on a cluster using OpenMPI.
Release Notes: The handling of peak lists has been enhanced and chemical shifts can now be read into relax, there are a number of improvements throughout the GUI, and a number of minor bugs have been solved.
Release Notes: This release marks a major shift of relax towards becoming a scientific computing environment specialized for the study of molecular dynamics using experimental biophysical data. It is designed to be a replacement for numerical computational environments such as GNU Octave, MATLAB, Mathematica, Maple, etc. Most changes are for the power user, as they are in the backend. The infrastructure changes are comprehensive and include the reorganisation of most of the relax code base, a large expansion of the relax library, and general improvements and fixes throughout.