[phenixbb] Question about strategy in phenix.refine
PHZwart at lbl.gov
Thu Oct 4 07:45:59 PDT 2007
* means 'selected'
strategy = *individual_sites rigid_body *individual_adp group_adp tls \
individual_occupancies group_occupancies group_anomalous none
means that you will do x,y,z and B refinement.
this would mean
strategy = *individual_sites rigid_body *individual_adp group_adp *tls \
individual_occupancies group_occupancies *group_anomalous none
that you would refine x,y,z, B, tls parameters given domains you have
to defined elsewhere and f' and f" for element types you have defined
CIF files you can get from phenix.elbow or use what you have.
2007/10/4, Partha Chakrabarti <ppchak at gmail.com>:
> I am wondering what is the meaning of the * in the following:
> strategy = *individual_sites rigid_body *individual_adp group_adp tls \
> individual_occupancies group_occupancies group_anomalous none
> Does it mean, that this option can be used (for example for high res) but
> not used as default?
> Maybe I missed it, how can i get the cif files for ligands? Refmac generates
> it in several cases, can that be used?
> Regards, Partha
> MRC National Institute for Medical Research
> Division of Molecular Structure
> The Ridgeway, NW7 1AA, UK
> Email: pchakra at nimr.mrc.ac.uk
> Phone: + 44 208 816 2515
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