[phenixbb] Bulk solvent

[Pavel Afonine]

Yes, this will turn bulk solvent correction and anisotropic scaling off 
completely. In some cases it may result in R-factors increase by ~5% or 
similar. So it may only make sense in exotic cases or if you do 
numerical experiments (simulated data etc..).

Pavel.


On 12/3/2008 1:36 AM, junfeng liu wrote:
> Add
>
> bulk_solvent_and_scale=False 
> when you run it again.
>
>
>
> csantiag at cnb.csic.es wrote:
>   
>> Hi all,
>> I'm refining a protein and after running phenix.refine I always get a bulk
>> solvent refinement cycle at the end of the process. Is there any way to
>> get rid of the last step?
>>
>> ------------------------------------------------------------------------
>> REMARK  stage       angl   bond   chir   dihe   plan   repu  geom_target
>> REMARK    0    :   1.007  0.027  0.237 18.975  0.004  4.107   2.7953e-01
>> REMARK    1_bss:   1.007  0.027  0.237 18.975  0.004  4.107   2.7953e-01
>> REMARK    1_xyz:   1.844  0.015  0.087 19.502  0.005  4.106   1.9824e-01
>> REMARK    1_adp:   1.844  0.015  0.087 19.502  0.005  4.106   1.9824e-01
>> REMARK    2_bss:   1.844  0.015  0.087 19.502  0.005  4.106   1.9824e-01
>> REMARK    2_xyz:   1.222  0.008  0.075 19.562  0.005  4.107   1.2876e-01
>> REMARK    2_adp:   1.222  0.008  0.075 19.562  0.005  4.107   1.2876e-01
>> REMARK    3_bss:   1.222  0.008  0.075 19.562  0.005  4.107   1.2876e-01
>> REMARK    3_xyz:   1.021  0.005  0.063 19.049  0.004  4.111   1.0306e-01
>> REMARK    3_adp:   1.021  0.005  0.063 19.049  0.004  4.111   1.0306e-01
>> REMARK    3_bss:   1.021  0.005  0.063 19.049  0.004  4.111   1.0306e-01
>> REMARK
>> ------------------------------------------------------------------------
>>
>>
>> César Santiago
>> Dept of Macromolecules Structure
>> Centro Nacional de Biotecnología, CSIC
>> Campus Cantoblanco
>> 28049 Madrid
>> Spain
>>
>> csantiag at cnb.csic.es
>>
>>
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>>
>>   
>>     
>
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