relax 1.2.13

Description

This release introduces new features and fixes a number of important bugs. The most significant feature is the consistency testing of relaxation data from different field strengths using the J(0), F_eta and F_R2 values [Morin and Gagné, 2009][Fushman et al., 1998]. Important bugs which have been fixed include the failure of Monte Carlo simulations when model-free model 'm0' is encountered causing the parameter errors for all subsequent residues to be zero, the failure of reading of Art Palmer's Modelfree 4 'mfout' file, and the handling of missing structural data. For a full description of the additions and fixes, please see below.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 1.2.13 (19 April 2008, from /1.2) http://svn.gna.org/svn/relax/tags/1.2.13

Features

• Consistency testing has been added allowing datasets recorded at different magnetic fields to be checked using the consistency function values J(0), Feta, and FR2.
• The 'full_analysis.py' script [d'Auvergne and Gooley, 2008] can now perform a model-free analysis in the absence of structural data.

Changes

• Better support for MS Windows Vista in the scons build system and the relax introduction.
• A file listing the unresolved residues is no longer necessary for running the 'full_analysis.py' script.
• A few small documentation additions and fixes.

Bugfixes

• The parameters Dpar and Dper are now properly checked upon initialisation of this spheroidal diffusion tensor.
• Initialisation of an empty diffusion tensor to the default values of zero now works.
• The default value of the Iinf relaxation curve fitting parameter can now be set.
• Fix for the complete failure of the reading in of Art Palmer's Modelfree 4 'mfout' results file (see bug #8997).
• Fix for a rare ZeroDivisionError during Monte Carlo simulations (see bug #11004).
• relax no longer fails if XH bond vectors cannot be extracted from a PDB file (see bug #11378).
• The relax_data.display() user function no longer fails (see bug #11383).
• The selection of model-free model 'm0' causes Monte Carlo simulations to fail resulting in zero errors from that residue onwards (see bug #11476).
• Another column fusion bug in Modelfree 4's 'mfout' results file can be handled (see bug #11483).
• Optimisation fix - the steady-state NOE value, gradient, and Hessian is now properly calculated when an order parameter of exactly 0.0 is encountered.

References

• [*d'Auvergne and Gooley, 2008] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR, 40(2), 121-133. (DOI: 10.1007/s10858-007-9213-3).
• [*Fushman et al., 1998] Fushman, D., Tjandra, N., and Cowburn, D. (1998). Direct measurement of 15N chemical shift anisotropy in solution. J. Am. Chem. Soc., 120(42), 10947-10952. (DOI: 10.1021/ja981686m).
• [*Morin and Gagné, 2009] Morin, S. and Gagné, S. (2009). Simple tests for the validation of multiple field spin relaxation data. J. Biomol. NMR, 45, 361-372. (DOI: 10.1007/s10858-009-9381-4).

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