期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 33, 期 14, 页码 1338-1346出版社
WILEY
DOI: 10.1002/jcc.22959
关键词
cellulose crystalline structures; starting configurations for simulations; plant cell wall elementary fibrils; hydrophobic and hydrophilic surfaces of cellulose; software; Bash programming language
资金
- Fapesp [08/56255-9]
- CNPq [140978/2009-7]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [08/56255-9] Funding Source: FAPESP
Cellulose-builder is a user-friendly program that builds crystalline structures of cellulose of different sizes and geometries. The program generates Cartesian coordinates for all atoms of the specified structure in the Protein Data Bank format, suitable for using as starting configurations in molecular dynamics simulations and other calculations. Crystalline structures of cellulose polymorphs Ia, I beta, II, and IIII of practically any size are readily constructed which includes parallelepipeds, plant cell wall cellulose elementary fibrils of any length, and monolayers. Periodic boundary conditions along the crystallographic directions are easily imposed. The program also generates atom connectivity file in PSF format, required by well-known simulation packages such as NAMD, CHARMM, and others. Cellulose-builder is based on the Bash programming language and should run on practically any Unix-like platform, demands very modest hardware, and is freely available for download from ftp://ftp.iqm.unicamp.br/pub/cellulose-builder. (c) 2012 Wiley Periodicals, Inc.
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