The other thing I should have pointed out is that Monte Carlo simulations are more efficient if run after model selection, rather than before. This is simply because you only need to run the simulations for the selected model for each residue, rather than running for all models under consideration.
Chris On Thu, 2006-12-21 at 11:37 +0000, Chris MacRaild wrote: > Hi Hongyan, > > I think the problem here is that you are trying to run the error > analysis on a set of monte carlo simulations without first setting up > and optimising the simulations. Take a look at the sample script > model_free.py for an example of how to run the monte carlo simulations > (the block of code near the bottom of that file, that is commented out > by default). > > Chris > > > On Thu, 2006-12-21 at 10:10 +0800, Hongyan Li wrote: > > Dear relax-users, > > When I run mf-multimodel.py without Monte Carlo simulations, relax runs > > okay. > > But when I incorporate Monte Carlo simulations, relax encounter problems > > from > > m5 as follow, while no errors for m0 to m4. Any ideas what isthe problem ? > > > > relax> monte_carlo.error_analysis(run='m5', prune=0.0) > > > > Traceback (most recent call last): > > > > File "/usr/local/bin/relax", line 454, in ? > > > > Relax() > > > > File "/usr/local/bin/relax", line 166, in __init__ > > > > self.interpreter.run() > > > > File "/data2/usr-local/relax-1.2.9/prompt/interpreter.py", line 213, in > > run > > > > run_script(intro=self.relax.intro_string, local=self.local, > > script_file=self.relax.script_file, quit=1) > > > > File "/data2/usr-local/relax-1.2.9/prompt/interpreter.py", line 388, in > > run_script > > > > console.interact(intro, local, script_file, quit) > > > > File "/data2/usr-local/relax-1.2.9/prompt/interpreter.py", line 340, in > > interact_script > > > > execfile(script_file, local) > > > > File "mf-multimodel.py", line 45, in ? > > > > monte_carlo.error_analysis(name) > > > > File "/data2/usr-local/relax-1.2.9/prompt/monte_carlo.py", line 145, in > > error_analysis > > > > self.__relax__.generic.monte_carlo.error_analysis(run=run, prune=prune) > > > > File "/data2/usr-local/relax-1.2.9/generic_fns/monte_carlo.py", line 219, > > in > > error_analysis > > > > Xav = Xsum / float(n) > > > > ZeroDivisionError: float division > > > > > > Dr. Hongyan Li > > Department of Chemistry > > The University of Hong Kong > > Pokfulam Road > > Hong Kong > > > > > > Dr. Hongyan Li > > Department of Chemistry > > The University of Hong Kong > > Pokfulam Road > > Hong Kong > > > > > > _______________________________________________ > > 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 > > > > > _______________________________________________ > 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 > _______________________________________________ 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
