In relax, optimisation can either be performed manually or one of the auto-analyses can be employed. Note that if you are using the relax GUI, you will be using the dispersion auto-analysis. The auto-analysis is a fully self-contained protocol designed to make the analysis as simple as possible. All details can be seen in the auto_analyses/relax_disp.py file which, in reality, is simply a large relax script.
The relaxation dispersion auto-analysis implements many of the concepts described in detail in the next sections. It can be summarised as:
All these steps will be shown in full detail in the relax logs. You should check very carefully for any relax warnings as these can be an indication that something has not been set up correctly.
If you are a power user, you are free to use all of the relax user functions, the relax library, and the relax data store to implement your own protocol. If you wish, the protocol can be converted into a new auto-analysis and distributed as part of relax. The relax test suite will ensure the protocol remains functional for the lifetime of relax.
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Model | Nested models11.1 |
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Base models | |
R2eff/R1ρ' | - |
No Rex | - |
Single quantum (SQ) CPMG-type | |
LM63 | - |
LM63 3-site | LM63 |
CR72 | NS CPMG 2-site expanded, NS CPMG 2-site 3D, NS CPMG 2-site star, B14 |
CR72 full | NS CPMG 2-site 3D full, NS CPMG 2-site star full, B14 full, NS CPMG 2-site expanded, |
NS CPMG 2-site 3D, NS CPMG 2-site star, B14, CR72 | |
IT99 | - |
TSMFK01 | - |
B14 | NS CPMG 2-site expanded, NS CPMG 2-site 3D, NS CPMG 2-site star, CR72 |
B14 full | NS CPMG 2-site 3D full, NS CPMG 2-site star full, CR72 full, NS CPMG 2-site expanded, |
NS CPMG 2-site 3D, NS CPMG 2-site star, B14, CR72 | |
NS CPMG 2-site expanded | NS CPMG 2-site 3D, NS CPMG 2-site star, B14, CR72 |
NS CPMG 2-site 3D | NS CPMG 2-site expanded, NS CPMG 2-site star, B14, CR72 |
NS CPMG 2-site 3D full | NS CPMG 2-site star full, B14 full, CR72 full, NS CPMG 2-site expanded, NS CPMG 2-site 3D, |
NS CPMG 2-site star, B14, CR72 | |
NS CPMG 2-site star | NS CPMG 2-site expanded, NS CPMG 2-site 3D, B14, CR722 |
NS CPMG 2-site star full | NS CPMG 2-site 3D full, B14 full, CR72 full, NS CPMG 2-site expanded, NS CPMG 2-site 3D, |
NS CPMG 2-site star, B14, CR72 | |
MMQ (SQ, ZQ, DQ, & MQ) CPMG-type | |
MMQ CR72 | NS MMQ 2-site |
NS MMQ 2-site | MMQ CR72 |
NS MMQ 3-site linear | NS MMQ 3-site, NS MMQ 2-site, MMQ CR72 |
NS MMQ 3-site | NS MMQ 3-site linear, NS MMQ 2-site, MMQ CR72 |
R1ρ-type | |
M61 | - |
M61 skew | - |
DPL94 | - |
DPL94 R1 fit | - |
TP02 | MP05, TAP03 |
TP02 R1 fit | MP05 R1 fit, TAP03 R1 fit |
TAP03 | MP05, TP02 |
TAP03 R1 fit | MP05 R1 fit, TP02 R1 fit |
MP05 | TAP03, TP02 |
MP05 R1 fit | TAP03 R1 fit, TP02 R1 fit |
NS R1ρ 2-site | MP05, TAP03, TP02 |
NS R1ρ 2-site R1 fit | MP05 R1 fit, TAP03 R1 fit, TP02 R1 fit |
NS R1ρ 3-site linear | NS R1ρ 2-site, MP05, TAP03, TP02 |
NS R1ρ 3-site | NS R1ρ 3-site linear, NS R1ρ 2-site, MP05, TAP03, TP02 |
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The relax user manual (PDF), created 2020-08-26.