Lab policies, training, style guides, etc.
☆35Jul 25, 2026Updated 2 months ago
Alternatives and similar repositories for Training
Users that are interested in Training are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 3 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- The MDAnalysis Toolkits Registry☆19Updated this week
- ☆44Feb 15, 2022Updated 4 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Infrastructure to implement and train NNPs☆28Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week
- A Python toolkit for the analyis of lipid membrane simulations☆37Jun 20, 2026Updated 3 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆41Apr 7, 2022Updated 4 years ago
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- A primer on software development best practices for computational chemistry☆278Dec 5, 2022Updated 3 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.
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆84Oct 30, 2025Updated 11 months ago
- Cryo-EM data viewer in napari☆14Dec 1, 2020Updated 5 years ago
- The Open Free Energy toolkit☆338Updated this week
- Materials for the oxford computational biochemistry course including python☆57Dec 13, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆465Dec 15, 2025Updated 9 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Sep 28, 2026Updated last week
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- ☆39Aug 11, 2023Updated 3 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆220Updated this week