OpenMM plugin to define forces with neural networks
☆221Feb 24, 2025Updated last year
Alternatives and similar repositories for openmm-torch
Users that are interested in openmm-torch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- High level API for using machine learning models in OpenMM simulations☆152Updated this week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆691Jan 7, 2026Updated 2 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆353Mar 4, 2026Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆77Jan 15, 2026Updated 2 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- OpenMM plugin to define forces with neural networks☆32Jan 9, 2020Updated 6 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- Training neural network potentials☆470Mar 17, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Mar 17, 2026Updated last week
- A collection of QM data for training potential functions☆192Feb 25, 2026Updated last month
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,820Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- Tools to build coarse grained models and perform simulations with OpenMM☆25Dec 16, 2022Updated 3 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- Force fields produced by the Open Force Field Initiative☆180Mar 4, 2026Updated 2 weeks ago
- Neural Network Force Field based on PyTorch☆288Feb 10, 2026Updated last month
- ☆64Dec 10, 2025Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- PDBFixer fixes problems in PDB files☆635Mar 10, 2026Updated 2 weeks ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Development version of plumed 2☆486Mar 11, 2026Updated 2 weeks ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 3 weeks ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Mar 16, 2026Updated last week
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 5 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆218Jul 29, 2024Updated last year
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,393Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆882Mar 4, 2026Updated 3 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 3 weeks ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 6 months 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…☆55May 3, 2024Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆76Mar 5, 2026Updated 2 weeks ago