A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
☆60Jan 21, 2026Updated 2 months ago
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)☆15Mar 4, 2026Updated 2 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆30Oct 22, 2025Updated 4 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- byteff source code☆79Feb 26, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- Geometric Algebra Flow Matching (GAFL) for Protein Backbone Generation☆18Oct 31, 2025Updated 4 months ago
- mdml: Deep Learning for Molecular Simulations☆53May 17, 2025Updated 10 months ago
- Free Parametrization for Small Molecules☆50Feb 18, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago
- Fast protein backbone flexibility prediction model☆34Jan 4, 2026Updated 2 months ago
- ☆21Dec 11, 2024Updated last year
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆150Mar 10, 2026Updated last week
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 3 months ago
- Disordered protein ensemble prediction☆13Feb 19, 2026Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆352Mar 4, 2026Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Feb 12, 2025Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Dec 15, 2025Updated 3 months ago
- A flow matching model for generating conformational ensembles of protein backbones.☆39Jan 7, 2026Updated 2 months ago
- SST2 implementation in openmm☆20Jan 19, 2026Updated 2 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months ago
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Repository of Quantum Datasets Publicly Available☆60Jun 19, 2025Updated 9 months ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆22Oct 31, 2025Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated this week