Re: [modeller_usage] to build a structure from CA coordinate

[Modeller Caretaker <>]

Lixia Jin wrote:
> I ave a pdb file with only CA  coodinate. In order to get a complete 
> strutur I used MDELLER to builld a model. However, the CA atomes were 
> shifted a bit in the model. How can I fix those CA atoms when I build a 
> model?

The CA positions are likely to shift during optimization, but if you 
really want to fix their positions, you can. See 
http://salilab.org/modeller/9v1/manual/node22.html for an example of how 
to optimize only some atoms in the model. In your particular case the 
selection you want is something like

return selection(self) - selection(self).only_atom_types('CA')

i.e. the selection of "all atoms in the model" minus the selection of 
"all CA atoms".

	Ben Webb, Modeller Caretaker
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