mdanalysis 开源项目推荐（98 个）

MDAnalysis /mdanalysis

MDAnalysis 是一个用于分析分子动力学模拟的 Python 库。

chemosim-lab /ProLIF

Interaction Fingerprints for protein-ligand complexes and more

AngelRuizMoreno /Jupyter_Dock

Gluyter Dock是一套Gluyter Notebook，用于交互式执行分子对接协议，以及可视化、转换文件格式和分析结果。

usuaero /MachUpX

Fast and accurate aerodynamic modeling using general numerical lifting-line theory.

chenggroup /ai2-kit

一款面向复杂化学体系研究的命令行与 Python 工具包，融合人工智能 × 从头算方法。

Marcello-Sega /pytim

用于分子模拟界面分析的 Python 包

MDAnalysis /membrane-curvature

MDAnalysis tool to calculate membrane curvature.

Becksteinlab /propkatraj

pKa estimates for proteins using an ensemble approach

MDAnalysis /pmda

Parallel algorithms for MDAnalysis

datreant /MDSynthesis

a logistics and persistence engine for the analysis of molecular dynamics trajectories

MDAnalysis /WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

paulshamrat /ColabMDA

User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide

bio-phys /pydiffusion

Analyse Rotational Diffusion Tensor from MD Simulations

MDAnalysis /mdacli

Command line interface for MDAnalysis

yuxuanzhuang /ggmolvis

Molecular visualization for MDAnalysis with MolecularNodes in Blender

sbrodehl /MD-AlanineDipeptide

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

MDAnalysis /MDAnalysisData

Access to data for workshops and extended tests of MDAnalysis.

maicos-devel /maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

calpolyccg /MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4

Becksteinlab /hop

Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.