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Crystalline Cellulose - Atomistic Toolkit
Crystalline Cellulose - Atomistic Toolkit
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Abstract
This utility is capable of modeling crystalline cellulose of different sizes and shapes, ranging from single chains to fully-sized crystals. A simple but very powerful graphical user interface allows generating and visualizing the desire crystalline structure. A seamless integration with LAMMPS simulation package gives full atomistic simulation capabilities with trajectory visualization (Jmol) and relevant thermodynamic information.
[1] Atomic coordinates extracted from Nishiyama et al. 2002 for cellulose Ib.
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