Release Notes: This is a major bugfix release that fixes the complete failure of the NOE analysis for most users, a bug introduced in the last release. All users of 3.1.4 should upgrade to this version.
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: System and unit test bugs in the Mac OS X application have been eliminated, the RMSD related functions for systems with old Numpy versions have been fixed, the system information printout when the relax path contains spaces now works, Python 3 fixes have been made throughout, problems with the last steps of the model-free auto-analysis under certain conditions have been resolved, and the value.write and value.display user functions no longer present a list of zero values when very small number are encountered (e.g. the field-strength independent Rex values from a model-free analysis).
Release Notes: This release adds the new structure.add_model, structure.rmsd, and structure.web_of_motion user functions, enhances the structure.load_spins and structure.find_pivot functions, and improves and updates the PDB support for the internal structural object. The new 'lib' package, an extensive collection of functions and special objects for all types of molecular dynamics analyses, is introduced. The relax controller in the GUI has been improved with line wrapping to allow all messages to be seen. Some major bugs affecting the model-free auto-analysis and PDB file creation have been fixed.
Release Notes: This release solved a number of issues, including Python 3 issues, PDB and structure handling, and missing relaxation data causing model-free analyses to fail. Upgrading to this newest version is highly recommended.
Release Notes: This is a major feature and bugfix release that marks the completion of the N-state model analysis implementation. The N-state model allows single structures or ensembles of static structures to be analyzed and compared using residual dipolar couplings (RDCs), pseudo-contact shifts (PCSs), and distance restraints via NOEs. In addition to alignment tensors, the populations or probabilities of each state can be optimized, as well as the position of the paramagnetic center when PCSs are used.
Release Notes: This release includes a major overhaul of the relax user manual with the addition of new chapters and tutorials for all analyses and major expansions and improvements overall. It also includes a major set of bugfixes to re-enable the NOE, R1, and R2 analyses of multiple spin types (e.g. the Trp sidechain indole NH), window ordering fixes for the GUI, and numerous other small bugfixes.
Release Notes: This release focuses on memory usage, performance, and IO. The parallised model-free code was crashing on 32-bit systems due to low memory. The atomic or spin-specific code is now orders of magnitude faster. The multi-processor framework now has a public API and reference implementation, and has IO capture for slave-to-master message relaying, better GUI integration, and compatibility with logging and teeing. Other changes include expansion of the relax information print out, support for numpy data structures in save files, and the addition of the rdc.delete and pcs.delete user functions.
Release Notes: This is a major feature release, and all users are recommend to upgrade. The major features include the integration of relax and the BMRB via the reading and writing of the BMRB NMR-STAR format files for model-free analyses, support for reading the XYZ 3D structure files used in organic chemistry, significant GUI improvements, and better support for the Bruker Protein Dynamics Centre (PDC) files. In addition a large number of bugs have been resolved. All together, this is a large release consisting of just under 2000 individual changes.
Release Notes: This is a major bugfix release: all model-free users of relax version 1.3.6 must upgrade to this version. The fatal bug is that the prolate diffusion tensor, when initialized with Da set to zero, will be converted to an oblate tensor. Other bugs fixed include support for volume integration together with replicated spectra, the scipy dependency now being optional, 32-bit GNU/Linux test suite fixes, and better support for the reading of old version 1.2.x results files. An additional feature is that the relax packages/modules can now be imported and used outside of relax.