☆35Sep 30, 2026Updated this week
Alternatives and similar repositories for tmd
Users that are interested in tmd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Times Square Sampling☆13Feb 24, 2023Updated 3 years ago
- ☆28Jun 2, 2026Updated 4 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated last month
- 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.
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆28Updated this week
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- ☆27May 16, 2026Updated 4 months ago
- ☆30Jun 30, 2026Updated 3 months ago
- ☆19Mar 31, 2026Updated 6 months ago
- Machine Learning tools for Coarse Graining☆34Updated this week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A graph-based workflow manager for computational chemistry pipelines☆86Feb 18, 2026Updated 7 months ago
- Optimize classical force field parameters against reference data☆12Sep 1, 2026Updated last month
- ☆17Dec 25, 2025Updated 9 months ago
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 5 months ago
- Differentiate all the things!☆178Jan 9, 2026Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Cookiecutter for setting up python projects with pixi that just work☆36Sep 23, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Updated this week
- Package for consistent reporting of relative free energy results☆43Sep 22, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆64Apr 24, 2026Updated 5 months ago
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago
- protein folding app running on modal☆39May 30, 2026Updated 4 months ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 3 years ago
- The Open Free Energy toolkit☆338Updated this week
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 6 months ago
- ☆40Jun 17, 2026Updated 3 months ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 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.
- Code for GP-MoLFormer + pair-tuning☆19Sep 18, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆131Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆415Updated this week
- Constant pH simulation with OpenMM☆20Aug 14, 2026Updated last month
- SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.☆64Jun 2, 2026Updated 4 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month