On Wed, Oct 8, 2008 at 6:07 PM, Tyler Reddy <[EMAIL PROTECTED]> wrote: > To get past this requirement I added or subtracted the last digit for > each peak > height for the data set to make a pseudo-replicate data set (2 identical files > will still get a 0 value division problem). The program goes through the Monte > Carlo simulations, but doesn't quite finish, with the follow output:
This will give you the R1 and R2 values, but there errors will be incorrect. These errors must be dead accurate for you to use the R1 and R2 in any type of analysis, as the curvature of the optimisation space and statistical measures are highly dependent on these values. If you need instant results with non-replicated spectra, then I would recommend you not to use relax. There may be other software which will do this analysis for you, but remember that the errors are very important and must be propagated by the only accurate technique - Monte Carlo simulations. The covariance matrix or Jackknife simulation techniques are used at times, but just read the Monte Carlo section of the Numerical Recepies book to see why I recommend to only use MC sims. > relax> monte_carlo.error_analysis(prune=0.0) > > relax> value.write(run=None, param='rx', file='rx.out', dir=None, force=True) > RelaxError: The run argument None must be a string. This one I fixed while implementing the NOE analysis in the 1.3 line for you. You will have to wait until I release relax 1.3.2 to have this fix, unless you get subversion running and download the fixed code ;) Regards, Edward _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
