The software product, developed at the Department of Radio Engineering and Electrodynamics and at the Department of Mathematical Modeling, received a certificate of state registration of a computer program.
The Calypso program is designed to calculate the energy and structure of nanoclusters using the molecular dynamics method. The search for an equilibrium configuration of the atomic structure of a nanocluster is found as a result of solving Newton's equations of motion. The program implements the possibility of introducing friction in the system under consideration, due to which the total energy of the atomic structure will decrease with time, and the system will tend to the most energetically favorable state. The output in the working window of the following calculation results is provided: the number of iterations, the total energy of the structure, the energy along the bond lengths, the energy from the angles between the bonds, the van der Waals interaction energy, and the kinetic energy. The program allows you to observe in dynamics the rearrangement of the atomic network of a nanocluster in the process of molecular dynamics simulation in the visualization mode.
The program was developed as part of the state task FSRR-2020-0004 "Topological control of electronic and optoelectronic properties of graphene-nanotube composite materials".