[phenixbb] geometry

[Jianghai Zhu]

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