[phenixbb] simulated annealing

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Sat Jun 19 09:51:51 PDT 2010

> 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.

The small reproducer doesn't help in this case, although it is a good
idea in general.
Simulated Annealing inherently carries the risk of "exploding".
We use tricks to achieve stability in most cases. This would have
to be revisited and we'd need the actual problem case to be sure the
additional tricks help. However, I doubt it will make it to the top
of the priority list anytime soon. Practically the best response is
to use a lower start temperature or to apply some quick manual fixes
before the SA run.
Another thing you could try is
which will make the trajectories more stable.


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