Molecular dynamics simulations in Python and Cython. Simulates Lennard-Jones particles in the NVE ensemble using the Verlet method and higher order Gear integration method.
☆12Jun 2, 2015Updated 11 years ago
Alternatives and similar repositories for MolecularDynamics
Users that are interested in MolecularDynamics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python code for learning Molecular Dynamics simulations☆57Apr 22, 2026Updated 4 months ago
- Quantum Chemistry☆22Feb 19, 2022Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 3 months ago
- Metropolis Monte Carlo particle simulations for statistical mechanics in Python and Cython. Simulates Lennard-Jones particles using a Mar…☆12Jun 2, 2015Updated 11 years ago
- 2016: Molecular dynamics simulation of an Argon gas☆15Jun 24, 2016Updated 10 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.
- ☆27Jan 20, 2022Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 6 years ago
- GROMACS input files☆19May 17, 2023Updated 3 years ago
- A project to benchmark the performance of the GPU-enabled versions of VASP on the University of Bath's HPC cluster.☆18Feb 2, 2017Updated 9 years ago
- Global analysis platform for fluorescence data☆12Jul 11, 2026Updated last month
- Accelerated Design of Layered Materials with Bayesian Optimization☆19Dec 10, 2018Updated 7 years ago
- Some C++ code for basic Molecular Dynamics simulations.☆12Sep 12, 2018Updated 7 years ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆31Sep 6, 2024Updated last year
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- An introductory course on computational physics taught at the University of Vermont☆11Dec 3, 2021Updated 4 years ago
- NTU Summer Course: Intro to Quantum Computing (PLEASE READ README!)☆14Aug 19, 2019Updated 7 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 10 months ago
- This is a tutorial prepared for a summer school in Changsha in 2021☆11Jul 15, 2021Updated 5 years ago
- Physics Informed Neural Networks (PINNs) is a machine learning technique that incorporates physical laws and constraints into the neural …☆12Sep 27, 2024Updated last year
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- A Deep Architecture for Synapse Detection in Multiplexed Fluorescence Images☆14May 28, 2019Updated 7 years ago
- 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.
- 🌌 Applications of Physics-Informed ML: A collection of notebooks from my Masters research, exploring how machine learning can solve scie…☆12Apr 29, 2026Updated 4 months ago
- Analytical solution to the Time-Dependent Schrodinger equation for a particle in an infinite square well☆14Mar 25, 2019Updated 7 years ago
- ☆14Feb 28, 2022Updated 4 years ago
- A basic example of using physics informed machine learning for enhanced structural dynamics modeling☆10Jul 7, 2023Updated 3 years ago
- Interactive Jupyter notebooks that run on My Binder for quantum physics lectures☆11Mar 9, 2023Updated 3 years ago
- This repository contains python code developed by undergrad students of the Physics faculty of the University of Barcelona which can be u…☆13Nov 6, 2025Updated 9 months ago
- PSMC-based Migration and Split Time Inference (MiSTI) from two genomes☆12Mar 20, 2026Updated 5 months ago
- Software for analysis of time-resolved and transient absorption data from pump-probe experiments (1D) and 2D-IR☆16Aug 27, 2026Updated last week
- Physics-informed neural networks (PINNs)☆15Jun 7, 2022Updated 4 years 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.
- Theory Infused Neural Network☆11May 6, 2026Updated 3 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- ☆10Feb 9, 2025Updated last year
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- Mana base probability calculator for MTG☆12Dec 5, 2022Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last month