On Friday 10 August 2007 04:53, Clemens Vonrhein wrote:
> It should be trivial to put this into REFMAC too
> (Garib!): just add cards like
>
> FPRIme <atom-type> <f'-value>
>
> so that a user can do
>
> FPRIme Se -4.5
>
> REFMAC then corrects C by the difference f'(CuKa)-(-4.5) (after
> reading the f'(CuKa) from atomsf.lib).
>
> And suddenly all those partially substituted Se-MET are becoming 100%
> substituted again ... a kind of 'in-silico expression system'.
I heartily endorse this suggestion.
I have been wanting a way to instruct refmac to accept a user-defined
f' term since about forever.
Failing that, it would be nice if the ccp4i interface to refmac had
a slot for specifying an alternative ATOMSF file. As it is one has
to edit the command script by hand in order to change ATOMSF.
A follow-on request is that the entire scattering factor table,
including such user-specified values, be dumped in the output
cif and pdb files.
--
Ethan A Merritt Courier Deliveries: 1959 NE Pacific
Dept of Biochemistry
Health Sciences Building
University of Washington - Seattle WA 98195-7742
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