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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 as calculated in [Fushman et al., (1998) JACS, 120, 10947-10952]. 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.
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* 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 ==
* 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 ==
* 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 =
* [*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: [http://dx.doi.org/10.1021/ja981686m 10.1021/ja981686m]).
* [*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: [http://dx.doi.org/10.1007/s10858-007-9213-3 10.1007/s10858-007-9213-3]).
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