Re: Cellulose MD simulations

From: Munir S. Skaf (
Date: Fri Feb 01 2013 - 07:46:07 CST

Dear Patriche,

We developed a user friendly tool that readily enables one to build several
cellulose polymorph's crystallites of arbitrary size and shape in XYZ and
PDB formats, as well as PSF files ready for NAMD.

Cellulose-builder is freely available at

For further details please see:
Cellulose-builder: A toolkit for building crystalline structures of
T. C. F. Gomes, M. S. Skaf, *J. Comput. Chem*. *2012*, 33, 13381346.

Munir Skaf

On Thu, Jan 31, 2013 at 8:39 AM, Patriche Simona <>wrote:

> Dear NAMD users,
> I have tried to perform some MD simulations for cellulose using NAMD and
> CHARMM Carbohydrates Force Fields Parameters, but I failed. The pdb file
> used was the one for the cellulose I beta structure.
> Is there somebody who performed MD simulations for cellulose using NAMD
> and can give me some advices concerning this simulations?
> Thank you a lot in advance for any suggestion
> Simona Patriche

Munir S. Skaf
Institute of Chemistry - Cx. P. 6154
State University of Campinas - UNICAMP
Campinas - SP 13084-862, Brazil
Tel. 55 19 3521 3093 / Fax: 3521 3023

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