Note
This project is under active development.
CONAN - User Guide
This is the user guide for the CONAN program. CONAN is a tool to generate carbon and boron nitride structures, set up MD simulation boxes, generate xyz structures from a provided trajectory and analyze MD trajectories composed of a liquid in confinement. The program has the following features:
Generate structures such as carbon walls, carbon nanotubes (CNT), pore structures, and their boron nitride analogues. All carbon structures can be doped with graphitic nitrogen.
Set up simulation boxes with a bulk liquid input file and carbon structures of choice.
Identify and characterize solid structures found in an MD trajectory.
Calculate the radial density within a CNT/pore, either weighted by mass or by partial charge.
Calculate the accessible volume of a CNT/pore.
Calculate the axial density along a simulation box.
Cut a pore/CNT from the trajectory, either filled with liquid or empty.
In addition, the program includes a molecular identification tool, which makes it possible to perform all analyses for the individual types of molecules present in the system or even individual atoms.
Check out Installation for more information on how to install CONAN.
Simulation Setup
Trajectory analysis
Other