SAGE MD: Molecular-Dynamic Software Package to Study Properties of Materials with Different Models for Interatomic Interactions

Alexander A. SelesenevCorresponding Author Contact Information, E-mail The Corresponding Author, a, Alexey Yu. Aleynikova, Nikolay S. Gantchuka, Pavel V. Yermakova, Jan K. Labanowskib, Anatoli A. Korkinc

aSarov Open Computing Center, 23/16 Varlamovskaya Road, Sarov, 607189 Russia.
bOhio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163, USA.
bDigitalDNA Laboratories, SPS Motorola, 2100 E. Elliot Road, AZ 85284, USA.



Abstract

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.

Author Keywords: computer code, molecular dynamics method, interatomic potentials, molecular simulation.


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