relax 2.80 review

nmr-relax is designed for the study of the dynamics of proteins or other macromolecules though the analysis of NMR relaxation data

License: GPL (GNU General Public License) File size: 3535K Developer: Edward d'Auvergne

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nmr-relax is designed for the study of the dynamics of proteins or other macromolecules though the analysis of NMR relaxation data. Its primary purpose is for the Lipari and Szabo model-free analysis of the R1 and R2 relaxation rates together with the steady state heteronuclear NOE. The program also supports relaxation curve fitting for the calculation of the R1 and R2 rates and their errors, the calculation of the NOE and its error, and reduced spectral density mapping.

Flexibility

The aim of relax is to provide a seamless and extremely flexible environment able to accept input in any format produced by other NMR software, able to faultlessly create input files, control, and read output from various programs including Modelfree and Dasha, output results in many formats, and visualise the data by controlling programs such as Grace, OpenDX, and MOLMOL.

All data analysis tools from optimisation to model selection to Monte Carlo simulations are inbuilt into relax. Therefore the use of additional programs is optional.

The power of Python

The flexibility of relax arises from the choice of either relax's scripting capabilities or its Python prompt interface. Extremely complex scripts can be created from simple building blocks to fully automate data analysis. A number of sample scripts have been provided to help understand script construction. In addition, any of Python's powerful features or functions can be incorporated as the script is executed as an arbitrary Python source file within relax's environment.

Requirements:
Python 2.4

What's New in This Release:
Preliminary support for RNA/DNA relaxation data and Grace compatibility for reduced spectral density mapping were added.
This release fixes the failures of model selection between global diffusion models when using the local tm models, model elimination when the model "m0" is used, and the reading of model-free results files from version 1.2.4 and earlier.