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Introductory Training on Domain-Specific HPC Software Packages-I

18th June - 18th July 2025
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Duration:
18th June - 18th July 2025
Hours:
18:00 - 20:00 hours


Course Outline
Week Software Domain Description Proposed
Dates and Time
Week 1 GROMACS

Computational Chemistry, Molecular Dynamics

Used for simulating biomolecular systems, particularly proteins, lipids, and nucleic acids.

18 th and 20th June, 2025
Timing: 18:00 – 20:00 hours

Week 2 Quantum ESPRESSO

Computational Physics, Materials Science

A suite for electronic-structure calculations and materials modelling using Density Functional Theory (DFT).

25 th and 27th June, 2025
Timing: 18:00 – 20:00 hours

Week 3 OpenFOAM

Computational Fluid Dynamics (CFD)

Used for solving fluid dynamics and continuum mechanics problems in engineering and research.

2 nd and 4th July, 2025
Timing: 18:00 – 20:00 hours

Week 4 LAMMPS

Molecular Dynamics, Materials Science

Used for modelling atomic-scale materials and molecular systems, including polymers and solid-state materials.

9 th and 11th July, 2025
Timing: 18:00 – 20:00 hours

Week 5 NWChem

Computational Chemistry, Quantum Chemistry

A chemistry simulation package for electronic structure and molecular dynamics.

16 th and 18th July, 2025
Timing: 18:00 – 20:00 hours