leena
Dear all,
I'm solving the structure using Simulated Annealing method and I have faced the next problem. Sometimes I see the solution (which is not the global minimum) and I want to stop the process and export this intermediate structure for further refinement. Is there any way to export it from the viewer window? I noticed that when I press the stop button the program saves the best solution but not the one I see on the screen.
johnsoevans
I dont think there's an easy way to do this. You could run fewer iters and hope to catch this higher rwp solution. Alternatively you can stop topas when rwp falls to a certain value. I think it's described in tech ref.
leena
Thank you very much for your reply.
The main inconvenience is that I cannot overwrite the output file with any intermediate structure. If I pause the iterations, the output file remains unchanged. In order to do that I have to stop the SA process and start it from the very beginning after.