openmm / openmm-mlLinks
High level API for using machine learning models in OpenMM simulations
☆124Updated last week
Alternatives and similar repositories for openmm-ml
Users that are interested in openmm-ml are comparing it to the libraries listed below
Sorting:
- High-performance operations for neural network potentials☆93Updated 6 months ago
- Force fields produced by the Open Force Field Initiative☆158Updated this week
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Experimental and calculated small molecule hydration free energies☆122Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆147Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- A collection of QM data for training potential functions☆180Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- A package for all physics based/related models☆53Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆121Updated 2 weeks ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- 📐 Symmetry-corrected RMSD in Python☆102Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- 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…☆53Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanics☆79Updated 3 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆137Updated 2 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆46Updated 3 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- ☆125Updated last year
- learning coarse-grained force fields☆63Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆121Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated this week
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆32Updated last year