资 源 简 介
`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
That paper contains a thorough description of cellulose-builder"s capabilities, usage examples and figures, and is to be regarded as a major component of the program"s documentation. Below, we provide a brief User Guide on the installation and
