Pascal Merz
Research Engineer And Member Of The Technical Staff at D. E. Shaw Research
New York, New York, United States
Summary
👤
Senior🎓
Top SchoolPascal Merz is a research engineer and scientific software specialist with nine years of experience building high-performance molecular simulation software and validation tooling. He combines deep training in computational science and statistical mechanics with hands-on expertise in C++17, CUDA, SYCL, MPI and SIMD to contribute major features to flagship projects like GROMACS and ANTON. As main developer of the physical_validation Python package he bridges rigorous physical correctness checks with practical simulation pipelines, and has a track record of implementing novel free-energy and enhanced-sampling methods in collaboration with academic and industry partners. Based in New York at D. E. Shaw Research, he brings both low-level performance engineering and reproducible science to production simulation platforms, and has a knack for turning complex theoretical methods into maintainable, testable software.
9 years of coding experience
13 years of employment as a software developer
Base Year, Computer Science, Base Year, Computer Science at ETH Zurich
Github Skills (13)
c-language10
molecular-dynamics-simulation10
acs10
cprogramming-language10
molecular-simulation10
python10
nonlinear-dynamics10
grok10
gr10
r10
testing9
mpi8
decomposition8
Programming languages (9)
Github contributions (5)
gromacs/gromacs
Mar 2017 - Jun 2022
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:246 commits in 5 years 3 months
Contributions summary:Pascal implemented a proof of concept for a physical validation suite for the GROMACS molecular simulation toolkit, contributing code to the "tests/physicalvalidation" directory. They added new functionality related to testing the integrator convergence, potential energy, and volume ensemble by developing and integrating external scripts. The user's work involved setting up and modifying existing GROMACS input files and running external scripts to prepare and execute molecular simulations. The user also added documentation and fixes for the physical validation suite.
gromacspythonissue-trackinggitlabmolecular
ptmerz/livecomsjournal.github.io
Sep 2017 - Apr 2021
GitHub Pages site for the Living Journal of Computational Molecular Science
Contributions:2 PRs, 13 pushes, 24 branches in 3 years 8 months
scienceopen-accessjournalbiologymolecular
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