OpenMM testbed for constant-pH methodologies.
☆26Sep 20, 2021Updated 5 years ago
Alternatives and similar repositories for protons
Users that are interested in protons are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 3 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- 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.
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated 2 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- ☆10Jul 3, 2023Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆23Mar 13, 2018Updated 8 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆27Jul 19, 2021Updated 5 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Oct 27, 2026Updated last week
- 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
- 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.
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 3 months ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 10 years ago
- MD trajectory server☆40Jul 6, 2023Updated 3 years ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- Chem E Hackathon 2021 Tutorial Notebooks☆10Feb 26, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆17Aug 1, 2025Updated last year
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 years ago
- Differentiate all the things!☆178Jan 9, 2026Updated 9 months ago
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 4 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆27Jul 9, 2020Updated 6 years ago
- ☆11Nov 26, 2025Updated 11 months ago
- ☆51Sep 5, 2024Updated 2 years ago
- SOURSOP is an analysis suite for molecular simulations of intrinsically disordered proteins☆12Oct 1, 2026Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆94May 28, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 8 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆465Dec 15, 2025Updated 10 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Useful Collective Variables for OpenMM☆23Oct 21, 2026Updated last week
- Locally-Scaled Diffusion Maps, DM-d-MD☆12May 12, 2016Updated 10 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Updated this week