A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
☆59Jan 21, 2026Updated last month
Alternatives and similar repositories for grappa
Users that are interested in grappa are comparing it to the libraries listed below
Sorting:
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Jan 2, 2026Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆12Updated this week
- mdml: Deep Learning for Molecular Simulations☆52May 17, 2025Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 4 months ago
- byteff source code☆78Feb 26, 2025Updated last year
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆263Feb 10, 2026Updated 2 weeks ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- Disordered protein ensemble prediction☆12Feb 19, 2026Updated last week
- Free Parametrization for Small Molecules☆50Feb 18, 2026Updated last week
- List of papers about Peptide research using Deep Learning☆35Updated this week
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆46Oct 10, 2025Updated 4 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Repository of Quantum Datasets Publicly Available☆59Jun 19, 2025Updated 8 months ago
- ☆20Aug 5, 2025Updated 6 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 4 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆29Nov 11, 2025Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆21Oct 31, 2025Updated 4 months ago
- A drop-in replacement for Rosetta Relax☆27Jan 30, 2026Updated last month
- Force-field-enhanced Neural Networks optimized library☆81Feb 9, 2026Updated 2 weeks ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Jun 6, 2024Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated last week
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- Infrastructure to implement and train NNPs☆24Updated this week
- Geometric Algebra Flow Matching (GAFL) for Protein Backbone Generation☆17Oct 31, 2025Updated 4 months ago
- ☆163Sep 11, 2024Updated last year
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Feb 12, 2025Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- ☆19Dec 11, 2024Updated last year
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆35Updated this week
- AI-enhanced computational chemistry☆135Feb 13, 2026Updated 2 weeks ago