[phenixbb] On Phenix refinement

[Smith Liu]

Dead Andreas,
 
For Phenix refine, will you please tell me the definition of the convergence?


I am looking forward to getting your reply.


Smith








At 2015-02-20 20:02:31, "Andreas Förster" <docandreas at gmail.com> wrote:
>Hi Smith,
>
>refinement shouldn't be done for three macrocycles or five but to 
>convergence.  Do you think you've reached convergence?
>
>If your refinement result is unacceptable, as you say, you have to 
>change your strategy or improve your model.
>
>Best.
>
>
>Andreas
>
>
>
>
>On 20/02/2015 11:56, Smith Liu wrote:
>> Dear All,
>>
>> The default number of cycles for the Phenix refinement graphical
>> interface is 3 (should be macro-cycles). I have done a refinement with 3
>> default cycles, and I get the acceptable refinement results. Then I kept
>> everything same, except I changed the cycles of refinement from 3 to 5,
>> however the refinement result was ugly which was unacceptable (Rfree
>> increased).
>> The Phenix document regards 5 macrocycles refine is fine. For my
>> situation, do you think the 3 macrocycles refine result is acceptable or
>> not? If not acceptable, what do you suggest for improvement?
>>
>> I am looking forward to getting your reply.
>>
>> Smith
>>
>>
>>
>>
>>
>>
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