Аннотация:This paper provides a physical basis and numerical methods of calculation of thermal conductivity of homogeneous and inhomogeneous nanosystems. Equations describing multiparticle potentials MEAM, EDIP, etc. are considered. In the paper, the features and differences of the interaction potentials used in molecular dynamics calculations are shown. The temperature dependences of the heat conductivity coefficient for various types of materials are determined. Calculations of thermophysical characteristics of nanosystems based on silicon, gold and germanium are performed. In this work the formalism of Green-Kubo, which connects an autocorrelation function of a heat flux with a thermal conductivity, is used. The simulation was performed using the software package LAMMPS. The curves of the temperature dependence of the thermal conductivity coefficient for systems of various dimensions are presented. As examples of a two-component structure, structures containing silicon and germanium atoms in different percentages were considered. During the simulation, the coefficients of thermal conductivity of two-component Si-Ge systems with different volume fractions of the components were calculated.