[phenixbb] Calculate F (model) + Calculate Map Correlation
Tim Gruene
tg at shelx.uni-ac.gwdg.de
Wed Jun 18 01:04:39 PDT 2014
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Dear George,
people already explained in detail on ccp4bb why you should be
cautious about what you are planning to do. That's certainly the
reason why you are having trouble finding the right software tool for
your purpose: Your approach may be wrong.
If you still insist, you may have to program your own code. You find a
simple example for how to calculate a CC of a model against a map in
the function Molekel:mapCC in file 'molekel.cpp' of the source code of
knuspr (http://shelx.uni-ac.gwdg.de/~tg/research/programs/knuspr/).
Be reminded that the CC of a modified ligand calculated against the
original map is quite meaningless.
Cheers,
Tim
On 06/17/2014 08:22 PM, George Devaniranjan wrote:
> Hi,
>
> I am trying to use phenix and I was trying to do the following:
>
> Take a PDB, generate a MTZ file using Calculate F (model) and lets
> call it
>
> native.mtz
>
> then change a few phi and psi values of the pdb (so its slightly
> different from the native), run Calculate F (model)
>
> model.mtz
>
> Now I tried to calculate the CC of the two MTZ using Calculate Map
> Correlation.
>
> I get the following:
>
> "Missing at least one map file or label"
>
> What am I doing wrong?
>
> Thank you, George
>
>
>
> _______________________________________________ phenixbb mailing
> list phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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