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Cellulose Builder
Cellulose Builder
Readily enables one to build several cellulose polymorph's crystallites of arbitrary size and shape in XYZ and PDB formats. Those files can be used, for instance, as starting configuration files for molecular dynamics (MD) simulations of systems containing cellulose crystalline domains. This program has originally been published in the following paper. Please cite this paper in published work if cellulose-builder has been in any way useful to you:
Thiago C. F. Gomes, Munir S. Skaf, Journal of Computational Chemistry 2012, Volume 33, Issue 14, pages 1338-1346. DOI: 10.1002/jcc.22959
https://code.google.com/p/cellulose-builder/
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PHASE
I-ALPHA
I-BETA
II
III_I
PBC
NONE
A
B
ALL
PCB_c
TRUE
FALSE
Select Input
crystallite
fibril
origin
center
monolayer
Input 2
Input 1
Input 3
Submit