Automatic gromacs protocol from preparation to production with ligand parametrization through
☆85Apr 6, 2025Updated last year
Alternatives and similar repositories for protocolGromacs
Users that are interested in protocolGromacs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆66Aug 2, 2025Updated 11 months ago
- Yasara plugins for Gromacs users☆35Jan 8, 2024Updated 2 years ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆131Apr 25, 2024Updated 2 years ago
- SE(3) diffusion models for generating CDR loops☆10Feb 6, 2024Updated 2 years ago
- ☆23Dec 11, 2024Updated 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.
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆323Updated this week
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- ☆11Jan 2, 2021Updated 5 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆260May 20, 2026Updated 2 months ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- 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.
- ☆21Jul 22, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 21, 2026Updated last week
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- ☆10May 17, 2021Updated 5 years ago
- ☆17Jul 28, 2022Updated 4 years ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- Fully automated high-throughput MD pipeline☆104Updated this week
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Peptide Virtual Screening Pipeline☆14Jul 3, 2019Updated 7 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆143Jan 13, 2026Updated 6 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- molecular dynamics simulation and analysis. 分子动力学模拟和 分析。☆41Oct 3, 2019Updated 6 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- Generating and scoring novel enzyme sequences with a variety of models and metrics☆72Feb 21, 2026Updated 5 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.☆65Dec 17, 2025Updated 7 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆82Jun 17, 2026Updated last month
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 4 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.
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- Tools, tutorials, and wiki for GROMACS☆21Jul 21, 2020Updated 6 years ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆32Aug 27, 2024Updated last year
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆19Jan 8, 2025Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 3 months ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated 2 years ago