Scripts and files used in our computation will be put here for free download in the future.

A CHEMICAL TOOLKIT FOR NANOTOXICOLOGY

(This is a software written by Xingfa Gao, with C++, Qt and OpenGL. Its development is haulted now.)

It can
（1）3D view；
（2）generate coordiates of a carbon nanotube
（3）export the gro and top files for GROMACS MD calculation;
（4）do Hückel Molecular Orbital theory calculation;
（5）do the nearest-neighbor tight-binding calculation;