liyigerry / gmx
molecular dynamics simulation and analysis. 分子动力学模拟和分析。
☆37Updated 5 years ago
Alternatives and similar repositories for gmx:
Users that are interested in gmx are comparing it to the libraries listed below
- some scripts for analysis of MD and CADD. And some tutorials.☆53Updated 5 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆14Updated this week
- MDplot: Visualise Molecular Dynamics☆27Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆63Updated 5 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆41Updated 2 weeks ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated 3 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- A Consensus Docking Plugin for PyMOL☆67Updated 7 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- ☆39Updated 6 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆66Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆55Updated last year
- tools for GROMACS☆101Updated 3 months ago
- Trusted force field files for gromacs☆43Updated 2 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated 7 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆55Updated last week
- binding free energy estimator 2☆109Updated last month
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆62Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- MM/PBSA binding free energy calculation☆23Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆41Updated 7 months ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆73Updated 8 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆74Updated 7 months ago