☆16Jul 28, 2022Updated 3 years ago
Alternatives and similar repositories for mdanalysis-ml-workshop
Users that are interested in mdanalysis-ml-workshop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Sep 18, 2023Updated 2 years ago
- ☆18Jul 29, 2025Updated 10 months ago
- Materials for the oxford computational biochemistry course including python☆51Dec 13, 2022Updated 3 years ago
- ☆13Jun 11, 2024Updated last year
- ☆37Nov 9, 2023Updated 2 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.
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆25Jul 21, 2024Updated last year
- Tools, tutorials, and wiki for GROMACS☆21Jul 21, 2020Updated 5 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 2 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 2 months ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 10 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 7 months ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last month
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆69Updated this week
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last week
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆171May 27, 2026Updated last week
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- protein conformational spaces meet machine learning☆52Mar 26, 2026Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Jul 25, 2025Updated 10 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆41Apr 27, 2026Updated last month
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated last week
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- ☆23Jul 21, 2023Updated 2 years ago
- The OpenMM Cookbook and Tutorials☆57Apr 28, 2026Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- ☆65Jul 25, 2025Updated 10 months ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Jan 29, 2015Updated 11 years ago
- ☆38Feb 14, 2022Updated 4 years ago