Plugins to enable using custom functional forms in SMIRNOFF based force fields
☆11Sep 14, 2026Updated this week
Alternatives and similar repositories for smirnoff-plugins
Users that are interested in smirnoff-plugins are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- Optimize classical force field parameters against reference data☆12Sep 1, 2026Updated 2 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- OpenFF NAGL☆22Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Package for consistent reporting of relative free energy results☆43Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Sep 11, 2026Updated last week
- Partial Charge assignment for Molecular Dynamics☆24Aug 11, 2026Updated last month
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated last week
- 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.
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 11 months ago
- ☆41Jun 4, 2024Updated 2 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- ☆17Jan 10, 2024Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 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.
- STORMM: Structure and TOpology Replica Molecular Mechanics☆90Aug 31, 2026Updated 2 weeks ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago
- core data models of the Open Free Energy ecosystem☆45Sep 8, 2026Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49Sep 10, 2026Updated last week
- ☆28Jun 2, 2026Updated 3 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Aug 27, 2026Updated 3 weeks 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.
- Fast continuum solvation based on domain decomposition☆31Updated this week
- Systematic force field optimization.☆166Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated 11 months ago
- ☆39Jun 17, 2026Updated 3 months ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 11 months ago