Force Fields
☆72Jan 27, 2025Updated last year
Alternatives and similar repositories for Force-Fields
Users that are interested in Force-Fields are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- Package for consistent reporting of relative free energy results☆43Updated this week
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated 2 weeks ago
- ☆29Dec 1, 2020Updated 5 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.
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Public domain forcefields for viparr☆19Jun 16, 2022Updated 4 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆218Sep 16, 2026Updated last week
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- AlphaFold version that is extended to integrate diversity parameters for massive sampling.☆17May 4, 2026Updated 4 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- A fast sampling and analysis tool for biomolecules☆18Aug 2, 2026Updated last month
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Software for the prediction of DEER and PRE data from conformational ensembles.☆14May 6, 2025Updated last year
- 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.
- Tools for creating, analyzing and visualizing Conformation Space Networks☆18May 26, 2026Updated 3 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆94Jan 27, 2025Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- ☆12Jan 1, 2019Updated 7 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 2 months ago
- Optimize classical force field parameters against reference data☆12Sep 1, 2026Updated 3 weeks 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.
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆379Sep 15, 2026Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- A bundle of deep-learning packages for biomolecular structure prediction and design contributed to the Rosetta Commons☆38Oct 12, 2022Updated 3 years ago
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated last year
- Associative memory, Water mediated, Structure and Energy Model (AWSEM) protein simulation code☆42Dec 11, 2025Updated 9 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 11 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- A simplified implementation of DSSP algorithm for PyTorch and NumPy☆106Jun 9, 2025Updated last year
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆280Apr 16, 2026Updated 5 months ago
- Antibody structure prediction model for sampling conformational ensembles☆22Apr 14, 2026Updated 5 months ago
- The Open Free Energy toolkit☆336Updated this week