phenix.refine simulated annealing modes
Dear Phenix users, I can't find information on the precise meaning of the different modes to perform SA during refinement; some choices are self-explanatory (such as "every_macro_cycle" or "second_and_before_last"), but what about "once" or "first_half"? (in my particular case, I want to perform only one simulated annealing routine on the second macro_cycle: can I use "once"? but, where should I define at which cycle to perform it?) Thank you for your help, Best, -- Alejandro Buschiazzo, PhD Research Scientist Laboratory of Protein Crystallography Pasteur Institute of Montevideo Mataojo 2020 Montevideo 11400 URUGUAY Phone: +5982 5220910 int. 120 Fax: +5982 5224185
Hi Alejandro, sorry, it's not documented. In your case use "once" or "first_half", which means the SA will be performed in a middle of refinement ("once"; at N/2 macro-cycle, where N is the total number of macro-cycles) or during first N/2 macro-cycles. Pavel. On 6/29/09 2:34 PM, Alejandro Buschiazzo wrote:
Dear Phenix users,
I can't find information on the precise meaning of the different modes to perform SA during refinement; some choices are self-explanatory (such as "every_macro_cycle" or "second_and_before_last"), but what about "once" or "first_half"? (in my particular case, I want to perform only one simulated annealing routine on the second macro_cycle: can I use "once"? but, where should I define at which cycle to perform it?)
Thank you for your help,
Best,
participants (2)
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Alejandro Buschiazzo
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Pavel Afonine