A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
β65Oct 8, 2026Updated this week
Alternatives and similar repositories for grappa
Users that are interested in grappa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)β26Apr 27, 2026Updated 5 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm πΉhttps://arxiv.org/abs/2010.01196β282Apr 16, 2026Updated 5 months ago
- A flow matching model for generating conformational ensembles of protein backbones.β53May 22, 2026Updated 4 months ago
- β26Jul 23, 2024Updated 2 years ago
- byteff source codeβ88Sep 23, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- CosolvKit is a versatile tool for cosolvent MD preparation and analysisβ35Jun 9, 2026Updated 4 months ago
- Flexibility-conditioned protein structure designβ38Mar 10, 2026Updated 6 months ago
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires β¦β18Aug 1, 2026Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculatorβ132Updated this week
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)β14Nov 19, 2019Updated 6 years ago
- Partial Charge assignment for Molecular Dynamicsβ24Aug 11, 2026Updated last month
- High level API for using machine learning models in OpenMM simulationsβ184Updated 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.β66Dec 17, 2025Updated 9 months ago
- Automated tools for submitting molecules to QCFractalβ27Updated this week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- AIMNet2: Fast, accurate and transferable neural network interatomic potentialβ18Oct 17, 2024Updated last year
- Run OpenMM with forces provided by any Python programβ43Dec 25, 2024Updated last year
- DEPRECATED β migrated to isayevlab/aimnetcentralβ170Apr 11, 2026Updated 5 months ago
- High-performance operations for neural network potentialsβ102Jun 9, 2026Updated 4 months ago
- Zero Shot Molecular Generation via Similarity Kernelsβ31Aug 30, 2026Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β381Sep 15, 2026Updated 3 weeks ago
- Repository of Quantum Datasets Publicly Availableβ68Jun 19, 2025Updated last year
- Standalone charge assignment from Espaloma framework.β49Oct 10, 2025Updated 11 months ago
- Fast protein backbone flexibility prediction modelβ41Sep 9, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Geometric Algebra Flow Matching (GAFL) for Protein Backbone Generationβ20May 5, 2026Updated 5 months ago
- Cloud-based Drug Binding Structure Predictionβ51Aug 27, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkitβ108Jul 5, 2024Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energiesβ25Jul 9, 2020Updated 6 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulationsβ32Aug 13, 2026Updated last month
- Plugins to enable using custom functional forms in SMIRNOFF based force fieldsβ11Updated this week
- mdml: Deep Learning for Molecular Simulationsβ55May 17, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.β86Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ235Apr 17, 2026Updated 5 months ago
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computaβ¦β20Jul 16, 2026Updated 2 months ago
- The Open Free Energy toolkitβ338Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflowβ144Nov 10, 2025Updated 10 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFEβ19Apr 16, 2025Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small moleculesβ26Jul 17, 2026Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinitiesβ47Oct 2, 2025Updated last year
- This repo contains the codes to run solvation free energy prediction.β13May 1, 2022Updated 4 years ago