A library to perform targeted free energy perturbation with normalizing flows.
☆11Aug 11, 2026Updated last month
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 5 years ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- Infrastructure to implement and train NNPs☆28Sep 3, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Sep 11, 2026Updated last week
- 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 13 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Aug 27, 2026Updated 3 weeks ago
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 7 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated last month
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆60Mar 27, 2024Updated 2 years ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- A library to align rigid molecules and clusters☆13Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆279Apr 16, 2026Updated 5 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 4 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 3 years 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.
- ☆24Jan 16, 2024Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆24Aug 11, 2026Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated last week
- MCP server that connects Claude Code to a live PyMOL session over XML-RPC☆62Sep 2, 2026Updated 2 weeks ago
- 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 last year
- ☆10Dec 3, 2022Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- ☆25Oct 30, 2020Updated 5 years 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.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆414Updated this week
- Massively-Parallel Natural Extension of Reference Frame☆35Jan 18, 2023Updated 3 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated last month
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- ☆13Oct 21, 2018Updated 7 years ago
- Convert SRT file to Audacity supported Label.☆11Sep 4, 2020Updated 6 years ago