GPU accelerated free-energy perturbation engine
☆14Oct 14, 2026Updated this week
Alternatives and similar repositories for somd2
Users that are interested in somd2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 11 months ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated 2 weeks ago
- ☆51Sep 5, 2024Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Updated this week
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 8 months ago
- New implementation of `Topology.from_pdb`☆12Oct 5, 2026Updated 2 weeks ago
- An interoperable Python framework for biomolecular simulation.☆173Oct 9, 2026Updated last week
- Sire Molecular Simulations Framework☆69Updated this week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- A package for all physics based/related models☆54Sep 12, 2024Updated 2 years ago
- macOS desktop app and Quick Look extension for molecular previews: Mol* 3D, xyzrender SVG, and RDKit grids.☆69Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The official repository for "Multi-Scale Protein Structure Modelling with Geometric Graph U-Nets"☆13Jan 7, 2026Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Oct 9, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 30, 2026Updated 2 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆31Sep 23, 2026Updated 3 weeks ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Tutorial to build AMBER compatable protein+lipid systems☆17Apr 19, 2017Updated 9 years ago
- ☆18Apr 17, 2025Updated last year
- ☆16Aug 8, 2025Updated last year
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆21Updated this week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- ☆71Mar 16, 2025Updated last year
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 5 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆35Updated this week
- The Open Free Energy toolkit☆341Updated this week
- ☆23Jul 29, 2026Updated 2 months ago
- OpenFF NAGL☆22Sep 24, 2026Updated 3 weeks ago
- ☆13Sep 19, 2022Updated 4 years ago
- ☆14Jul 15, 2024Updated 2 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated last week