[phenixbb] geometry

[Pavel Afonine]

  Hi Jianghai,

what I see looking at this bunch of numbers is that they are still 
changing with the macro-cycle number, telling me that the refinement is 
not converged yet. So I suggest to do more macro-cycles and see what 
happens. If after that you will still be puzzled then I would need to 
look at the input files that you used for refinement to say something 
more useful.

Pavel.

> Hi all,
>
> I am refining a 2.75 A structure.  The wxc_scale is 0.02, optimize_wxc is false. But the geometry I got doesn't make sense at all.  Any explanations?
>
> ------------------------------------------------------------------------
>   stage       angl   bond   chir   dihe   plan   repu  geom_target
>     0    :   0.617  0.004  0.039 14.275  0.003  4.123   5.8886e-02
>     1_bss:   0.617  0.004  0.039 14.275  0.003  4.123   5.8886e-02
>     1_xyz:   3.391  0.059  0.209 16.068  0.010  4.114   1.3055e+00
>     1_adp:   3.391  0.059  0.209 16.068  0.010  4.114   1.3055e+00
>     2_bss:   3.391  0.059  0.209 16.068  0.010  4.114   1.3055e+00
>     2_xyz:   2.435  0.032  0.180 15.961  0.007  4.114   5.4206e-01
>     2_adp:   2.435  0.032  0.180 15.961  0.007  4.114   5.4206e-01
>     3_bss:   2.435  0.032  0.180 15.961  0.007  4.114   5.4206e-01
>     3_xyz:   2.139  0.025  0.191 15.477  0.007  4.114   3.7907e-01
>     3_adp:   2.139  0.025  0.191 15.477  0.007  4.114   3.7907e-01
> ------------------------------------------------------------------------
>
> Thanks.
>
>
> -- Jianghai