Re: [phenixbb] simulated annealing

hi, yes that temp is huge. my original error takes several hours to get. so this test case is a much smaller pdb and mtz file. at normal temp the error doesn't happen. but at high temp it is the same behaviour as my large original data set. and at high temp it doesn't crash in 1.5 but does crash in 1.6 thanks jpd --- On Fri, 6/18/10, Ralf W. Grosse-Kunstleve wrote:

From: Ralf W. Grosse-Kunstleve Subject: Re: [phenixbb] simulated annealing To: [email protected] Date: Friday, June 18, 2010, 7:10 PM

...

simulated_annealing.start_temperature=550000 \

This temperature is extremely large. It leads to chaotic trajectories, i.e. small changes in the program can lead to very different outcomes. I think it is just by chance that one phenix version crashes and the other doesn't. My recommendation is to lower the start temperature and to use the latest phenix version, which has many new features to help improve the model in different ways, e.g. fix_rotamers=True or the secondary structure restraints.

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