openforcefield / openff-forcefields
Force fields produced by the Open Force Field Initiative
☆140Updated this week
Related projects ⓘ
Alternatives and complementary repositories for openff-forcefields
- the simple alchemistry library☆197Updated last week
- An interoperable Python framework for biomolecular simulation.☆77Updated last week
- Describe and apply transformation on molecular structures and topologies☆97Updated this week
- Enable cheminformatics and quantum chemistry☆72Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆118Updated this week
- Experimental and calculated small molecule hydration free energies☆104Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- A Python package for calculating molecular features☆164Updated 9 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆149Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆212Updated last month
- ☆90Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated this week
- OpenMM plugin to interface with PLUMED☆59Updated 6 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆127Updated 3 weeks ago
- ☆123Updated 7 months ago
- ☆64Updated 10 months ago
- ☆49Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆134Updated 2 months ago
- Atoms In Molecules Neural Network Potential☆98Updated 4 years ago
- A python package for chemical space visualization.☆114Updated 3 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆90Updated this week
- Martini 3 small-molecule database☆54Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆105Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆109Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago