liyigerry / gmxLinks
molecular dynamics simulation and analysis. 分子动力学模拟和分析。
☆41Updated 6 years ago
Alternatives and similar repositories for gmx
Users that are interested in gmx are comparing it to the libraries listed below
Sorting:
- some scripts for analysis of MD and CADD. And some tutorials.☆61Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆75Updated 7 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated 3 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 6 years ago
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- Molecular Dynamics for Experimentalists☆63Updated 3 weeks ago
- MDplot: Visualise Molecular Dynamics☆30Updated 3 years ago
- Fully automated high-throughput MD pipeline☆82Updated 2 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆83Updated 2 weeks ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Easy to get started with molecular dynamics simulation.☆62Updated 4 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- AutoDock CrankPep for peptide and disordered protein docking☆53Updated last week
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 9 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆73Updated 2 years ago
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- MM/PBSA binding free energy calculation☆23Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated this week
- ☆98Updated 8 months ago
- A python package for computer-aid drug design.☆36Updated last week
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Updated 3 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 6 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆81Updated 6 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆43Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- The code for the QuickVina homepage.☆35Updated 3 years ago