SAGE MD: molecular-dynamic software package to study properties of materials with different models for interatomic interactions

摘要

The paper describes molecular-dynamic modules and the graphical user interface of the computer code-SAGE MD. Algorithms for numerical solution of equations of motion and approaches used in representing interatomic interaction potentials are described and discussed. A few representative cases were chosen to illustrate application of the code to the derivation of properties of materials with different types of chemical bonding.