I. V. Likhachev, “Solving the problem of storing trajectories of molecular dynamics in a dbms”, Proceedings of ISP RAS, 2022, Volume 34, Issue 1,Pages <nobr>161

Solving the problem of storing trajectories of molecular dynamics in a dbms

I. V. Likhachev

Institute of Mathematical Problems of Biology RAS

Abstract: The paper solves the problem of storing molecular dynamics trajectories in relational and non-relational databases. The traditional approach to organizing the structure of relational tables is not suitable for storing trajectories due to the appearance of a large number of records in one table. It is described how best to place data in the NoSQL class DBMS. These ideas are then transferred to the MySQL relational DBMS.

Keywords: DBMS, SQL, NoSQL, MongoDB, MySQL, molecular dynamics simulation, molecular dynamics trajectories, TAMD, Trajectory Analyzer of Molecular Dynamics, Big Data.

DOI: 10.15514/ISPRAS-2022-34(1)-12