nmr-relax

Release Notes: This is the second version of the relax GUI, and is a major code rewrite. It now functional on GNU/Linux, Mac OS X, and MS Windows. In addition to many bugfixes, there are improvements to the frame order theory, N-state model analysis, handling of RDC and PCS values, a number of new user functions for structure creation, displacement, and superimposition and for model-free result visualisation in PyMOL, and a redesign of the auto-analyses to have all input data pre-loaded into a relax data pipe for support of non-protein organic molecules in the dauvergne_protocol auto-analysis.

Release Notes: This is a major feature release. It adds the ability to run relax on clusters or grids of computers via the MPI protocol. This merges in Gary Thompson's multi-processor branch, which was started all the way back in 2007. The "multi" package introduces two processor fabrics, the standard uni-processor mode and the mpi4py mode for using the MPI protocol with Python. The model-free analysis code has been parallelized to take advantage of the multi-processor modes, significantly speeding up calculations on clusters with near perfect scaling efficiency.

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 feature release that introduces support from reading Bruker Protein Dynamics Centre (PDC) files. It also fixes a bug in the N-state model Q factor values when run in combination with Monte Carlo simulations for error analysis.

Release Notes: This is a major feature release which introduces a new graphical user interface. This GUI provides easy access to a subset of relax's features - the R1 and R2 relaxation rate curve-fitting, NOE calculations, and the fully automatic model-free analysis of the dauvergne_protocol module (d'Auvergne and Gooley, 2008, JBNMR, 40, 121).