A Web-Based Tool for Simulating Molecular Dynamics in Cloud Environments

Abstract

Molecular dynamics simulations take advantage of supercomputing environments, e.g., to solve molecular systems composed of millions of atoms. Supercomputers are increasing their computing and memory power while they are becoming more complex with the introduction of Multi-GPU environments. Despite these capabilities, the molecular dynamics simulation is not an easy process. It requires properly preparing the simulation data and configuring the entire operation, e.g., installing and managing specific software packages to take advantage of the potential of Multi-GPU supercomputers. We propose a web-based tool that facilitates the management of molecular dynamics workflows to be used in combination with a multi-GPU cloud environment. The tool allows users to perform data pipeline and run the simulation in a cloud environment, even for those who are not specialized in the development of molecular dynamics simulators or cloud management.