Hello Santhosh--
> I have written a script for ensemble refinement based on dna_ensembe/
> ensemble.py and gb1_rdc/refine.py. The script is along with the mail below.?
>
> numberOfStructures=1
> ensembleSize=2 ? ? ? ? ? # number of ensemble members
> When running the simulation, one of the child process stops working and in
> the log files I found this line :
> barrier: error reading from process 1
> The simulation proceeds with computing only one structure.?
You specified that only one structure be calculated. The message menas
that there wasn't enough work for a second structure (ensemble). You
can parallelize over ensemble member by specifying -num_threads
2. Anyway, there should be a pdb written for each ensemble member.
best regards--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
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