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mdanalysis
mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

692K 2K 830
chemosim-lab
prolif

Interaction Fingerprints for protein-ligand complexes and more

21K 497 99
MDAnalysis
mdahole2

An MDAKit implementing a Python interface for the HOLE program.

7K 9 3
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

5K 2K 830
maicos-devel
maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

4K 12 6
MDAnalysis
mdacli

Command line interface for MDAnalysis

3K 23 8
jxxcr
mdkits

kits for cp2k and abinit

3K 3 0
MDAnalysis
mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

2K 19 4
becksteinlab
imdclient

Streaming analysis from running MD simulations.

2K 12 3
MDAnalysis
membrane-curvature

MDAnalysis tool to calculate membrane curvature.

1K 35 9
Marcello-Sega
pytim

a python package for the interfacial analysis of molecular simulations

531 95 38
Becksteinlab
propkatraj

pKa estimates for proteins using an ensemble approach

497 30 6
jxxcr
mdtool

kits for cp2k and abinit

422 3 0
becksteinlab
basicrta

Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.

417 1 2
MDAnalysis
pmda

Parallel algorithms for MDAnalysis

393 31 23
MDAnalysis
rotamerconvolvemd

Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

326 7 4
bbye98
mdhelper

A batteries-included toolkit of analysis modules and helper functions

201 8 0
usuaero
machupx-web

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

67 129 22
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