Eddy Barraud
Phd Student at IFP Energies nouvelles
Paris, Ile-de-France
Summary
👤
Senior🎓
Top SchoolEddy Barraud is a computational chemist and postdoctoral researcher based in Paris with nine years of experience building and deploying molecular models for complex systems. He completed a PhD at Sorbonne University on mesoscopic modeling of proton exchange membranes and now develops and optimizes coarse-graining workflows in C++ and Python at Michelin, with hands-on expertise in LAMMPS, GROMACS, OpenMM, DFT, and ML/QSAR approaches. His work emphasizes experimental validation (NMR, SAXS) and high-performance deployment (CUDA, SLURM, Docker), and he’s contributed performance-critical CUDA kernels to the widely used LAMMPS codebase by implementing a dpd/charged pair style. Comfortable bridging theory and production, he focuses on applications in drug discovery and novel polymeric materials where molecular simulation and machine learning accelerate discovery.
9 years of coding experience
Bac S-SI, Mention très bien, Bac S-SI, Mention très bien at La JoliverieDoctor of Philosophy - PhD, Theoretical and Mathematical Physics, Doctor of Philosophy - PhD, Theoretical and Mathematical Physics at Sorbone UniversityDiplôme d'ingénieur, Chemistry, Diplôme d'ingénieur, Chemistry at Ecole nationale supérieure de Chimie de Rennes
Stackoverflow
1reputation
106reached
0answers
1question
Github Skills (16)
simulations10
cuda10
lammps10
simulation10
gpu-programming10
parallel-computing10
molecular-dynamics-simulation10
molecular-simulation10
nonlinear-dynamics10
cprogramming-language9
c-language9
k7
bash6
curl6
wget6
Programming languages (9)
Github contributions (5)
lammps/lammps
Feb 2023 - Mar 2025
Public development project of the LAMMPS MD software package
Role in this project:
Back-end Developer
Back-end DeveloperContributions:3 PRs, 20 comments, 2 issues in 2 years 2 months
Contributions summary:Eddy focused on implementing a new pair style, `dpd/charged`, for the LAMMPS MD software package, which combines DPD (Dissipative Particle Dynamics) and Coulombic interactions. Their work involved creating the necessary CUDA kernels for CPU and GPU execution, indicating a focus on parallel computing and performance optimization within the molecular dynamics simulation context. The commits show the addition of source code files related to the new pair style and related file changes, including documentation updates, showcasing an active contribution to the project. The user has been working on adapting the existing code to new data structures and structures used by this specific simulation.
lammpsmolecular-dynamicssimulationkokkos
Eddy-Barraud/lammps-custom
Apr 2023 - Mar 2025
Public development project of the LAMMPS MD software package
Contributions:1 release, 10 PRs, 71 pushes in 1 year 11 months
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