Sounds like you customized more options than you have revealed in the email.

I think all you need to do is:
- reset B;
- remove water and ask phenix.refine ad it again;
- run refinement with Cartesian SA;
- use 5-10 macro-cycles;

This should be totally sufficient. Instead of SA you can shake coordinates of input atoms with RMSD ~0.5A.

Pavel

On 2/18/15 12:29 PM, Tarek DawoD wrote:

to remove memory of the old original R-free flags (which is not available) and using a new test set, i reset the B factor and use SA (torsion angle)

i got this error: not implemented: support of different sites. individual and sites.torsion_angles selection.

what does that mean?

thank you in advance

TK_DawoD
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