SUPR
Large scalable ensembles of molecular dynamics
Dnr:

NAISS 2024/23-664

Type:

NAISS Small Storage

Principal Investigator:

Peter Kasson

Affiliation:

Uppsala universitet

Start Date:

2024-11-13

End Date:

2025-12-01

Primary Classification:

10603: Biophysics

Allocation

Abstract

This project develops software to run and manage adaptive ensembles of molecular dynamics simulations. The software utilizes the Apache Airflow and Radical Cybertools stacks and is currently implemented using Gromacs as the target molecular dynamics application, although it is generalizable. We have a prototype implementation and are currently broadening the runtime manager compatibility as well as expanding functionality and testing performance bottlenecks. The software is open-source and freely available on Github.