Failure of the 3-site dispersion models when setting the pC parameter for...
Molecular dynamics by NMR data analysis
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#10 Failure of the 3-site dispersion models when setting the pC parameter for Monte Carlo simulations.
fixed
None
4.1.0
relax's source code
Relaxation dispersion
2019-03-07
2019-03-06
No
This was discovered by Luca Codutti in the ilsacripante relax fork on GitHub. All details were reported at https://github.com/nmr-relax/relax/pull/6. Further investigation shows that this is not only a 3-site MMQ model issue, but it also affects the 3-site R1rho model. This issue was reported as:
2nd error in monte carlo error determination : pC_sim is not found, this is due to typo in line 813 of the same file. AFAIK pC is never simulated but only given as difference between 1 pA and pB, am I right? so after substituting with None the sim attribute, the error is not there anymore
This was fixed in commit ea0bd1.