A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
☆31Feb 18, 2026Updated 7 months ago
Alternatives and similar repositories for smirnoff99Frosst
Users that are interested in smirnoff99Frosst are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆418Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Updated this week
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 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.
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 5 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Oct 9, 2026Updated last week
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated 2 months ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 2 months 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.
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆466Dec 15, 2025Updated 10 months ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 8 years ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- Parameter/topology editor and molecular simulator☆456Oct 9, 2026Updated last week
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 8 years ago
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 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 package for atom-typing as well as applying and disseminating forcefields☆149Updated this week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 6 months ago
- Standalone charge assignment from Espaloma framework.☆49Oct 9, 2026Updated last week
- Force fields produced by the Open Force Field Initiative☆194Oct 8, 2026Updated last week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆210Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 3 years ago
- A typo correction and word prediction borrowed from Android, made for Python, Linux, Mac, Windows ...☆17Nov 21, 2019Updated 6 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 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.
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆27Oct 6, 2026Updated last week
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- Flexible storage of chemical topology for molecular simulation☆73Oct 6, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated last week
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- A primer on statistical mechanics for biochemists☆48Sep 5, 2022Updated 4 years ago