openmm / openmm-torchLinks
OpenMM plugin to define forces with neural networks
☆220Updated 11 months ago
Alternatives and similar repositories for openmm-torch
Users that are interested in openmm-torch are comparing it to the libraries listed below
Sorting:
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆261Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆312Updated 3 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆214Updated last year
- Force fields produced by the Open Force Field Initiative☆175Updated 2 weeks ago
- A collection of QM data for training potential functions☆189Updated 11 months ago
- High level API for using machine learning models in OpenMM simulations☆141Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆345Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆292Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆289Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated last week
- An interoperable Python framework for biomolecular simulation.☆143Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆379Updated last week
- the simple alchemistry library☆232Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆232Updated last month
- Experiments with expanded ensembles to explore chemical space☆199Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Updated 2 years ago
- CReM: chemically reasonable mutations framework☆261Updated last month
- active learning for accelerated high-throughput virtual screening☆199Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated 5 months ago
- OpenMM tutorial for the MSBS course☆183Updated this week
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- ☆158Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆199Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆470Updated last week
- The Open Free Energy toolkit☆244Updated this week
- High-performance operations for neural network potentials☆96Updated last month