NanoCap: A framework for generating capped carbon nanotubes and fullerenes

NanoCap provides both libraries and a standalone application for the construction of capped nanotubes of arbitrary chirality and fullerenes of any radius. Structures are generated by constructing a set of optimal dual graph topologies which are subsequently optimised using a carbon interatomic potential. Combining this approach with a GUI featuring 3D rendering capabilities allows for the rapid inspection of physically sensible structures which can be used as input for molecular simulation.Program summaryManuscript Title: NanoCap - A Generator for Capped Carbon Nanotubes and FullerenesAuthors: Marc RobinsonProgram Title: NanoCapJournal Reference:Catalogue identifier:Licensing provisions: Creative Commons Attribution-NonCommercial 2.5 (CC BY-NC 2.5)Programming language: Python, CComputer: Any system with Python (with NumPy and SciPy) and a C compiler.Operating system: Linux, OS-X, WindowsRAM: up to 4 GBKeywords: Molecular Modelling, Atomistic Simulation, Fullerene, NanotubeClassification: 16.1 Molecular Physics and Physical Chemistry—Structure and PropertiesExternal routines/libraries: NumPy [1], SciPy [2], EDIP [3], (GUI version: Qt+PySide [4], VTK [5])Nature of problem:The ability to readily produce arbitrary sized, low-energy fullerene and capped nanotube structures for molecular simulation.Solution method:Structures are generated using the dual lattice representation, which are subsequently optimised using physical carbon interatomic potentials.Running time:Scales dependent on the number of carbon atoms in the structure. For the C196 molecule 10 structures can be found in around 30 s on a single CPU.References:[1] T. E. Oliphant. Comp. Sci. Eng. 9(3) (2007) 10–20. http://www.numpy.org[2] E. Jones, T. E. Oliphant, P. Peterson et al. SciPy: Open Source Scientific Tools for Python. http://www.scipy.org[3] N. A. Marks. Phys. Rev. B 63(3) (2000) 035401[4] Digia. Qt - Cross-platform application and UI framework. http://www.qt-project.org/[5] W. Schroeder. K. Martin, B. Lorensen. The Visualisation Toolkit (1993–2008) http://www.vtk.org/