[phenixbb] Calculating map with electron scattering factors
pafonine at lbl.gov
Tue Feb 10 14:06:31 PST 2015
electron scattering table is fully supported. In phenix.maps it is
scattering_table = wk1995 it1992 *n_gaussian neutron electron
But if you just want to compute a Fourier map from a PDB file then this
is more straightforward:
phenix.fmodel model.pdb high_res=2.3 scattering_table=electron
You need to have a reasonably recent version of Phenix for this.
On 2/10/15 1:57 PM, Omar Davulcu wrote:
> Hi, everyone.
> Probably a silly question, but here goes…
> I’m trying to calculate a simulated map around a set of coordinates
> using the electron scattering table. Phenix.maps doesn’t appear to
> allow selection of that particular scattering table.
> I noticed that phenix.refine allows me to select that table and I
> thought I would set the number of macro cycles to 0 and turn off all
> the refinement options and produce a map that way. I thought I would
> generate the structure factors needed as input with phenix.fmodel, but
> that also doesn’t allow selection of the electron scattering table.
> So, my (naïve) question is: what am I doing wrong? Is there a way I
> can calculate this map in phenix? Any help would be greatly appreciated.
> Thanks much!
> Omar Davulcu
> phenixbb mailing list
> phenixbb at phenix-online.org
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