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Welcome to the relax Wiki.
The community-run support site for relax, a program for the study of molecular dynamics using experimental NMR data.
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What's new?

News & Updates
Tutorial added Tutorial for sorting data stored as numpy to on-resonance R1rho analysis
Version 4 of relax With the latest relax release merging in years of developments in the frame order analysis, the major number has been incremented to relax 4.
Tutorial added Tutorial for manual regarding the relaxation dispersion auto-analysis in the GUI
Tutorial added Tutorial for R1/R2 Relaxation curve-fitting analysis on varian recorded as fid interleaved
Matplotlib example added Matplotlib example
Tutorial added Relaxation dispersion analysis R1_rho recorded on varian
Tutorial added Relaxation dispersion analysis cpmg fixed time recorded on varian as fid interleaved
Tutorial added Adding relaxation dispersion models to relax
wiki namespace changed The wiki is now placed at: http://wiki.nmr-relax.com as of 19 of July 2013
GPL License The License has been changed to GPL v3.
New Wiki This is the new wiki
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Relax release features

This is a collection of all of the feature lists for each released relax version.

Version 4 of relax

relax 4.0 series

relax 4.0.3

  • Per-atom RMSD calculation by the structure.rmsd user function.
  • Much faster superimposition of structures.
  • More relax deployment scripts for Google Cloud for different GNU/Linux distributions.
  • Addition of OpenMPI testing scripts.
  • Improved relax information printout.


relax 4.0.2


relax 4.0.1

  • Many improvements for the compilation of the HTML version of the relax manual.
  • Updated relax to eliminate all FutureWarnings from numpy ≥ 1.9, to future-proof relax against upcoming numpy behaviour changes.
  • Ability to handle replicated R2,eff data points by the relax_disp.r2eff_read user function, but adding 0.001 to the frequency value for the replicated point.
  • A new sample script for loading a model-free results file and back-calculating relaxation data.
  • Improvements for the handling of PDB structural data.
  • Implementation of the structure.pca user function for performing principle component analyses (PCA) of an ensemble of structures.
  • Addition of a script for rapid deployment on the Google Cloud Computing infrastructure.


relax 4.0.0

  • The final, complete, and correct implementation of the frame order theory for studying rigid body motions. This is currently for analysing RDC and PCS data from internally aligned systems.


Version 3 of relax

relax 3.3 series

relax 3.3.9

  • Improvements to the automatic relaxation dispersion protocol for repeated CPMG data.
  • Support for Monte Carlo or Bootstrap simulating the RDC and PCS Q factors.
  • Huge speedup of Monte Carlo simulations in the N-state model analysis.
  • Geometric mean and standard deviation functions added to the relax library.


relax 3.3.8

N/A


relax 3.3.7

  • Creation of the statistics.aic and statistics.model user functions for calculating and printing out different statistics.
  • Addition of new infrastructure for future support for plotting data using Veusz.
  • Huge speed up for the assembly of atomic coordinates from a large number of structures.
  • Sequence data in the internal structural object can now be sorted for better structural consistency.
  • The structure.read_pdb user function now skips water molecules, avoiding the creation of hundreds of new molecules when reading X-ray structures.
  • Conversion of the structure.mean user function to the new pipes/models/molecules/atom_id design and the addition of the set_mol_name and set_model_num arguments to allow the mean structure to be stored alongside the other molecules.
  • The monte_carlo.setup user function now raises a RelaxError if the number of simulations is less than 3, avoiding subsequent errors.
  • Expanded the functionality of the rdc.copy and pcs.copy user functions, allowing for the operation on two data pipes with different spin sequences, skipping deselected spins and interatomic data containers, printing out all copied data for better feedback, and copying all alignment metadata.
  • The sequence.attach_protons user function now lists all the newly created spins.
  • Clarification of the RDC and PCS Q factors with the printouts and XML file variable names modified to indicate if the normalisation is via the tensor size (2Da2(4 + 3R)/5) or via the sum of data squared to allow for clearer RDC vs. PCS comparisons.
  • Expansion of the align_tensor.copy user function to allow all tensors to be copied between different data pipes.
  • Huge speed up for loading results and state files with Monte Carlo simulation alignment tensors.
  • Improvements for the rdc.weight and pcs.weight user functions. The spin_id argument can now be set to None to allow all spins or interatomic data containers to be set.
  • Improvements for the pcs.structural_noise user function. The check for the presence of PCS data for points to skip now includes checking for PCS values of None. And the output Grace file now also includes the spin ID string as a string or comment value which can be displayed in the plot when desired.


relax 3.3.6


relax 3.3.5


relax 3.3.4

  • Numerous improvements for the relax_fit.select_model user function.
  • Support for the saturation recovery experiment in the relaxation exponential curve-fitting analysis.
  • Support for the inversion recovery experiment in the relaxation exponential curve-fitting analysis.
  • Added a section to the start of the relaxation curve-fitting chapter of the manual to include descriptions of all supported models.
  • Addition of a button to the R1 and R2 GUI analyses for selecting the desired exponential curve model via the relax_fit.select_model user function.


relax 3.3.3

  • Implemented the lib.geometry.vectors.vector_angle_atan2() relax library function. This is for calculating the inter-vector angle using the more numerically stable atan2() formula.
  • Implemented the lib.geometry.vectors.vector_angle_acos() relax library function. This is used to calculate the inter-vector angle using the arccos of the dot product formula. The function has been introduced into the relax library as the calculation is repeated throughout relax.
  • Expanded the basis sets for the align_tensor.matrix_angles user function to allow the correct inter-tensor angles to be calculated. This includes the standard inter-matrix angles via the arccos of the Euclidean inner product of the alignment matrices in rank-2, 3D form divided by the Frobenius norm of the matrices, irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2}, and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (all of which produce the same result).
  • Expanded the basis sets for the align_tensor.svd user function to allow the correct singular values and condition number to be calculated. This includes the irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2} and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (both of which produce the same result).
  • Added the angle_units and precision arguments to the align_tensor.matrix_angles user function to allow either degrees or radians to be output and the number of decimal points to be specified.
  • Added the precision argument to the align_tensor.svd user function to allow the number of decimal points for the singular values and condition number to be specified.
  • Updated the align_tensor.display user function to output the irreducible spherical harmonic weights. This is the alignment tensor in the {A-2, A-1, A0, A1, A2} notation.


=== relax 3.3.2 ..→

Random screenshots
relax starting interface
The analysis selection wizard
Steady-state NOE analysis
R1 analysis
R2 analysis
Model-free analysis
The relax controller
Spin viewer window
Results viewer window
Pipe editor window
relax prompt window
About GUI screen
About relax screen