[phenixbb] Bulk solvent

junfeng liu jliu at nimr.mrc.ac.uk
Wed Dec 3 01:36:30 PST 2008


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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> phenixbb at phenix-online.org
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>
>   




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