[gmx-users] cellulose

[Jussi Polvi]

Hi Vlad,

 From here (cif-file in 'Supporting info'):
http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2003/125/i47/abs/ja037055w.html
you find experimental structure of crystalline cellulose, or to be more 
precise, this is the repeat unit of cellulose 1alpha. Takes some work to 
turn this into a pdb-file, though.

If you are using Gromos, it might be easier just to build your own 
molecule with PRODRG2/PRODRG2.5

-Jussi
CHINDEA Vlad wrote:
> Hello
> 
> Does anybody has, or know were could I get from, a structure file for a single molecule of cellulose (or at least a fragment of it). Preferably in PDB or MOL2 formats.
> 
> Many thanks
> 
> Vlad Chindea
> 
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-- 

Jussi Polvi				
jussi.polvi at helsinki.fi
PL 64 (Gustaf Hällströmin katu 2a)
FI-00014 Helsingin yliopisto