openforcefield / openff-forcefieldsLinks
Force fields produced by the Open Force Field Initiative
☆155Updated last week
Alternatives and similar repositories for openff-forcefields
Users that are interested in openff-forcefields are comparing it to the libraries listed below
Sorting:
- High level API for using machine learning models in OpenMM simulations☆119Updated last month
- Experimental and calculated small molecule hydration free energies☆121Updated 2 years ago
- the simple alchemistry library☆219Updated last month
- An interoperable Python framework for biomolecular simulation.☆119Updated last week
- A Python package for calculating molecular features☆178Updated 3 months ago
- Describe and apply transformation on molecular structures and topologies☆118Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆242Updated 2 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆136Updated last week
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆163Updated last month
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- ☆147Updated 11 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- ☆125Updated last year
- 📐 Symmetry-corrected RMSD in Python☆101Updated last week
- An application for configuring and running simulations with OpenMM☆72Updated last month
- Martini 3 small molecule database☆64Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated 2 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆234Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆193Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆177Updated 3 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆119Updated 3 weeks ago
- automated reaction profile generation☆186Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆265Updated 2 weeks ago
- OpenMM tutorial for the MSBS course☆172Updated this week
- OpenMM plugin to define forces with neural networks☆204Updated 6 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago