How many rounds are acceptable? -- August 03, 2016 - 18:18

Hello, 

I am trying to analyze the NMR relaxation data of a protein with respect to 
the model-free analysis. I have two sets of R1, R2 and NOE data measured at 
different field strengths. I set up the analysis with the 
dauvergne_protocol.py I chose all models in the spirit of the fully automated 
analysis. The first few diffusion models were computed relatively fast but 
the program has been on the ellipsoid model for days. 
The local_tm was run first, followed by sphere(1 round) , prolate(1024 
rounds), oblate (906 rounds). However, the ellipsoid model is at round 22342. 
Can I check somehow whether the program is converging every so slowly or 
whether I should abort the calculation?

Thanks you for the help!

Sincerely, 

Johannes Dietschreit


_______________________
Johannes C. B. Dietschreit
BSc Science