HPC Molecular Modelling

You are here

Wednesday, 8 May 2024 09:00 to Friday, 10 May 2024 18:00
Andrew Emerson AndrewEmerson , NevaBesker , AlessandroGrottesi , GiorgiaFrumenzio , BalasubramanianChandramouli
Provided as: 
Ordinary Course
Registrations closing: 
Friday, 19 April 2024 at 09:00

The course is FREE of charge, 

It will be held EXCLUSIVELY IN PRESENCE (No Streaming Available) and will be held in ITALIAN language. 

Andrew Emerson
AndrewEmerson , NevaBesker , AlessandroGrottesi , GiorgiaFrumenzio , BalasubramanianChandramouli


This course is designed for those users who wish run classical molecular dynamics programs on modern supercomputers.
By understanding better the HPC infrastructures and the algorithms used to exploit them, the aim is to give researchers the tools
to run simulations in the most efficient way possible on current and future supercomputers.
During the course students will be guided on how to prepare and run simulations on Cineca's HPC systems with the GROMACS application,
one of the most common and efficient molecular dynamics applications available.



By the end of the course each student should be able to:

  • comprehend the basic principles of classical molecular dynamics (MD).
  • understand the common algorithms for the optimization and parallelization of MD applications and the factors limiting the performance and parallel scaling.
  • run and optimize MD simulations on advanced, multicore architectures equipped with both conventional processors and accelerators such as NVIDIA GPUs.
  • perform advanced data analysis of the simulation results with Gromacs and Python tools
  • design a simulation project for a computing resource application.

Target Audience:

Scientists with research interests in classical molecular dynamics in computational biology, chemistry or biophysics.


Research interest in classical molecular dynamics with a focus on the simulation of biomolecular systems. Basic knowledge of UNIX.

Intended for: 
Research Institutions
3 dd

Next courses

  • 08-05-2024, Cineca Site - ROME Via dei Tizii, 6b, 00185 Roma RM

Any question?

For HPC and computer graphics courses, write to corsi.hpc@cineca.it


Cineca is a non profit Consortium, made up of 102 Italian national institutions: Universities, Italian Research Institutions and the Italian Ministries of Universities and Education.

Today it is the largest Italian computing centre, one of the most important worldwide. With more seven hundred employees, it operates in the technological transfer sector through high performance scientific computing, the management and development of networks and web based services, and the development of complex information systems for treating large amounts of data.

It develops advanced Information Technology applications and services, acting like a trait-d'union between the academic world, the sphere of pure research and the world of industry and Public Administration. .

Visit the Cineca website