A library to perform targeted free energy perturbation with normalizing flows.
☆11Sep 1, 2025Updated 8 months ago
Alternatives and similar repositories for tfep
Users that are interested in tfep are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Infrastructure to implement and train NNPs☆25Updated this week
- ☆44Feb 15, 2022Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 2 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated 2 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- An open set of tools for automating tasks relating to small molecules☆70Oct 27, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Lab policies, training, style guides, etc.☆35Dec 9, 2025Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆24Dec 15, 2025Updated 5 months ago
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆59Mar 27, 2024Updated 2 years ago
- A library to align rigid molecules and clusters☆12Apr 18, 2026Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35May 4, 2026Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- The public versio☆98Jun 26, 2023Updated 2 years ago
- ☆68Jul 13, 2025Updated 10 months ago
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated 11 months ago
- ☆10Dec 3, 2022Updated 3 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- AI Agents on 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.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Contributed and additional nodes for maize☆22Feb 18, 2026Updated 3 months ago
- A distributed compute and database platform for quantum chemistry.☆160Updated this week
- Optimize classical force field parameters against reference data☆11Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Updated this week
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago