ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
☆31Feb 20, 2026Updated 2 weeks ago
Alternatives and similar repositories for ls1-mardyn
Users that are interested in ls1-mardyn are comparing it to the libraries listed below
Sorting:
- The macro-micro-coupling tool for coupled molecular-continuum flow simulation☆18Feb 18, 2026Updated 2 weeks ago
- Autopas is a node-level auto-tuned particle simulation library developed in the context of the TaLPas project.☆48Updated this week
- ☆11Oct 23, 2025Updated 4 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- A WebAssembly eBPF runtime based on wasmtime in rust☆11Feb 20, 2023Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Apr 28, 2021Updated 4 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 3 years ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- A Benchmark Toolkit for Assembly Instructions Using the LLVM JIT☆17Oct 26, 2020Updated 5 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 3 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Userspace eBPF Runtime Benchmarking Test Suite and Results☆16Updated this week
- ☆16Oct 29, 2025Updated 4 months ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 3 months ago
- A Github App to chat with Your GitHub Repo's Issues Using ChatGPT☆17Mar 8, 2023Updated 3 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Aug 17, 2017Updated 8 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Molecular simulation toolkit☆20Sep 17, 2025Updated 5 months ago
- Platform portable examples for OpenFOAM☆32Updated this week
- eBPF developer tutorials to build CO-RE libbpf tools：generated by chatGPT and teach chatGPT to write eBPF programs! ( eBPF 工具开发实践教程: 通过例…☆17Oct 12, 2024Updated last year
- ☆16May 11, 2016Updated 9 years ago
- ☆18Jan 17, 2024Updated 2 years ago
- Tools to run and parse MKL verbose mode☆18Jun 28, 2022Updated 3 years ago
- HMM implementation featuring Deal.II (FE) and LAMMPS (MD)☆19Mar 20, 2022Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- OpenMP vs Offload☆23Jun 2, 2023Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- ☆28Feb 22, 2026Updated 2 weeks ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- Measure instruction latency and throughput☆31Sep 2, 2025Updated 6 months ago
- Compute processor utilization and system call processing metrics based on "perf" trace data☆24May 17, 2021Updated 4 years ago
- Template designed to get new developers with libbpf-rs development.☆26Feb 11, 2026Updated 3 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago