Massively parallel hybrid particle-field molecular dynamics in Python.
☆31Sep 6, 2024Updated 2 years ago
Alternatives and similar repositories for HyMD
Users that are interested in HyMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum systems containing matrix elements for second quantized solvers☆11Oct 30, 2024Updated last year
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 3 months ago
- ☆10May 1, 2025Updated last year
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆69Aug 2, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Martini 3 small molecule database☆73May 13, 2026Updated 3 months ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆31Jan 21, 2026Updated 7 months ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- Molecular dynamics simulations in Python and Cython. Simulates Lennard-Jones particles in the NVE ensemble using the Verlet method and hi…☆12Jun 2, 2015Updated 11 years ago
- A repository for contributed EasyConfig files that LUMI users can install at their own discretion or use as a starting base for their own…☆22Aug 25, 2026Updated last week
- Builder for molecular systems☆17Feb 3, 2026Updated 7 months ago
- scalable molecular simulation☆143Apr 28, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆57Aug 13, 2026Updated 3 weeks ago
- ☆13Mar 21, 2021Updated 5 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆197Aug 17, 2026Updated 3 weeks ago
- ☆11May 12, 2026Updated 3 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- 2016: Molecular dynamics simulation of an Argon gas☆15Jun 24, 2016Updated 10 years ago
- Code for our paper "Simulating Molecular Dynamics with Large Timesteps using Recurrent Neural Networks"☆13Jun 12, 2020Updated 6 years ago
- The future of Packmol☆43Aug 28, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Example of compiling numba functions to wasm for use in JS or alongside pyodide☆14May 8, 2023Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Aug 12, 2026Updated 3 weeks ago
- ☆15Oct 9, 2025Updated 10 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 6 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated last month
- Mapping from Coarse Grain Models to Atomistic (and Back)☆22Sep 27, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- command line viewer for molecular dynamics simulations☆31Jul 8, 2026Updated last month
- Python course designed for grad students of the Physics & Astronomy department of the University of Western Ontario.☆12Mar 8, 2023Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Python code for learning Molecular Dynamics simulations☆57Apr 22, 2026Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆93Jan 27, 2025Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆53Jan 24, 2023Updated 3 years ago