relax / SVN archive Commit Log

Commit	Date
[r21879] by bugman Large rearrangements in the dispersion chapter of the user manual. The MMQ CPMG-type experiments now follow from the SQ CPMG-type experiments, hence the R1rho models are now listed last.	2013-12-09 08:09:48	Tree
[r21878] by bugman Updated the ShereKhan error estimation technique in the dispersion software comparison table. This is for the dispersion chapter of the user manual. Adam Mazur communicated that errors are estimated using the covariance matrix in a private mail.	2013-12-09 07:59:22	Tree
[r21877] by bugman Removed the 'CR72' model for GUARDD from the dispersion software comparison table. This is for the dispersion chapter of the user manual. This software, like cpmg_fit, only supports the 'MMQ CR72' model which gives slightly different results to the original 'CR72' model when using only SQ CPMG-type data. Hence supporting 'MMQ CR72' does not automatically mean that the 'CR72' model can be optimised.	2013-12-09 07:56:13	Tree
[r21876] by bugman Removed the 'CR72' model for cpmg_fit from the dispersion software comparison table. This is for the dispersion chapter of the user manual.	2013-12-09 07:53:01	Tree
[r21875] by bugman Added the Korzhnev 2005 R1rho constant time correction to the 'To do' section of the dispersion chapter. This is for the user manual.	2013-12-09 07:51:41	Tree
[r21874] by bugman Updated the Relax_disp.test_tp02_data_to_ns_r1rho_2site system test. This is for the fixes of the 'NS R1rho 2-site' dispersion model.	2013-12-08 22:34:46	Tree
[r21873] by bugman Both relax and cpmg_fit input and output files for the Fyn SH3 R1rho data have been added. This is for the 'TP02' model and 'NS R1rho 2-site' models. The cpmg_fit results include source code modifications to show the differences between the various 'corrections'. The dispersion software comparison file has been updated to include this data and to show the cpmg_fit verses relax differences.	2013-12-08 22:10:17	Tree
[r21872] by bugman Complete reworking of the 'NS R1rho 2-site' dispersion model. The original code of Nikolai Skrynnikov and Martin Tollinger has been modified to match the behaviour of Dmitry Korzhnev's cpmg_fit software. The equations from Korzhnev et al., JACS 2005 (http://dx.doi.org/10.1021/ja0446855) have been used for the initial magnetisation and the R1rho' calculation. All equations have been added to the manual to clarify the model.	2013-12-08 22:05:40	Tree
[r21871] by tlinnet Made systemtest test pass on Mac OS 10.9	2013-12-08 19:16:48	Tree
[r21870] by bugman Speed up of the 'TP02' and 'NS R1rho 2-site' dispersion models. Repetitive calculations have been minimised.	2013-12-08 18:47:59	Tree

[r21879] by bugman

Large rearrangements in the dispersion chapter of the user manual.

The MMQ CPMG-type experiments now follow from the SQ CPMG-type experiments, hence the R1rho models
are now listed last.

2013-12-09 08:09:48

[r21878] by bugman

Updated the ShereKhan error estimation technique in the dispersion software comparison table.

This is for the dispersion chapter of the user manual. Adam Mazur communicated that errors are
estimated using the covariance matrix in a private mail.

2013-12-09 07:59:22

Tree

[r21877] by bugman

Removed the 'CR72' model for GUARDD from the dispersion software comparison table.

This is for the dispersion chapter of the user manual. This software, like cpmg_fit, only supports
the 'MMQ CR72' model which gives slightly different results to the original 'CR72' model when using
only SQ CPMG-type data. Hence supporting 'MMQ CR72' does not automatically mean that the 'CR72'
model can be optimised.

2013-12-09 07:56:13

Tree

[r21876] by bugman

Removed the 'CR72' model for cpmg_fit from the dispersion software comparison table.

This is for the dispersion chapter of the user manual.

2013-12-09 07:53:01

Tree

[r21875] by bugman

Added the Korzhnev 2005 R1rho constant time correction to the 'To do' section of the dispersion chapter.

This is for the user manual.

2013-12-09 07:51:41

Tree

[r21874] by bugman

Updated the Relax_disp.test_tp02_data_to_ns_r1rho_2site system test.

This is for the fixes of the 'NS R1rho 2-site' dispersion model.

2013-12-08 22:34:46

Tree

[r21873] by bugman

Both relax and cpmg_fit input and output files for the Fyn SH3 R1rho data have been added.

This is for the 'TP02' model and 'NS R1rho 2-site' models. The cpmg_fit results include source code
modifications to show the differences between the various 'corrections'. The dispersion software
comparison file has been updated to include this data and to show the cpmg_fit verses relax
differences.

2013-12-08 22:10:17

Tree

[r21872] by bugman

Complete reworking of the 'NS R1rho 2-site' dispersion model.

The original code of Nikolai Skrynnikov and Martin Tollinger has been modified to match the
behaviour of Dmitry Korzhnev's cpmg_fit software. The equations from Korzhnev et al., JACS 2005
(http://dx.doi.org/10.1021/ja0446855) have been used for the initial magnetisation and the R1rho'
calculation. All equations have been added to the manual to clarify the model.

2013-12-08 22:05:40

Tree

[r21871] by tlinnet

Made systemtest test pass on Mac OS 10.9

2013-12-08 19:16:48

Tree

[r21870] by bugman

Speed up of the 'TP02' and 'NS R1rho 2-site' dispersion models.

Repetitive calculations have been minimised.

2013-12-08 18:47:59

Tree

relax SVN archive

Molecular dynamics by NMR data analysis

SVN archive Commit Log