[gmx-users] question about pdb file

[Mark Abraham]

On 12/06/2012 9:15 PM, delara aghaie wrote:
> Dear Gromacs users
> I have encountered in pdb data bank with Human interferon crystal 
> structure:
> PDB ID : 1ITF
> http://www.rcsb.org/pdb/explore/explore.do?structureId=1ITF
>
> It is mentioned that it contains 24 structures. I opened the file and 
> saw there are 24 models there.
>
> Now if I want to do some simulations on this protein, how should I 
> know which model to select

That depends on how and why they differ and what your objective is. Your 
call.

> and when doing pdb2gmx, I should delete the other models?

Yes, pdb2gmx probably just uses the first one it finds, so you may want 
to delete the ones you don't want.

Mark
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