A Python package and graphical user interface for extracting structural order in materials. From atomic structure data, it can extract various structural features such as polyhedra, rings, and cavities. It can also be used to calculate pair distribution functions and angular distributions, as well as structure factors obtained from neutron diffraction and X-ray diffraction.
An open-source application for molecular dynamics. This application can perform molecular dynamics simulation of biopolymers and solvents consisting of a number of molecules/atoms. It implements a number of force field sets and algorithms, and supports parallel computing based on OpenMP. Java graphical user interface (GUI) is also included.
Application for performing first-principles simulations with an implicit solvent model. The code is released as a patch to VASP. The user can perform molecular dynamics as well as reaction analysis using e.g., nudged elastic band method.