1. Introduction

1.1. What is ExTASY ?

ExTASY is a tool to run multiple Molecular Dynamics simulations which can be coupled to an Analysis stage. This forms a simulation-analysis loop which can be made to iterate multiple times. It uses a pilot framework, namely Radical Pilot to run a large number of these ensembles concurrently on most of the commonly used supercomputers. The complications of resource allocation, data management and task execution are performed using Radical Pilot and handled by the ExTASY.

ExTASY provides a command line interface, that along with specific configuration files, keeps the user’s job minimal and free of the underlying execution methods and data management that is resource specific.

The coupled simulation-analysis execution pattern (aka ExTASY pattern) currently supports two usecases:

• Gromacs as the “Simulator” and LSDMap as the “Analyzer”
• AMBER as the “Simulator” and CoCo as the “Analyzer”