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Search results for mdanalysis
mdanalysis
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23 search results found
Mdanalysis
⭐
1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Prolif
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286
Interaction Fingerprints for protein-ligand complexes and more
Jupyter_dock
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215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Machupx
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74
Fast and accurate aerodynamic modeling using general numerical lifting-line theory.
Pytim
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68
a python package for the interfacial analysis of molecular simulations
Ai2 Kit
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36
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Mdsynthesis
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29
a logistics and persistence engine for the analysis of molecular dynamics trajectories
Membrane Curvature
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26
MDAnalysis tool to calculate membrane curvature.
Pmda
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23
Parallel algorithms for MDAnalysis
Propkatraj
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23
pKa estimates for proteins using an ensemble approach
Workshopprace2021
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15
Materials for the 2021 PRACE Workshop @ SurfSARA
Mdacli
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13
Command line interface for MDAnalysis
Md Alaninedipeptide
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11
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
Pydiffusion
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10
Analyse Rotational Diffusion Tensor from MD Simulations
Mdanalysisdata
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10
Access to data for workshops and extended tests of MDAnalysis.
Paratemp
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10
A package for molecular dynamics analysis and parallel tempering in GROMACS
Mdsapt
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10
SAPT energy calculator built using MDAnalysis and Psi4
Mdanalysistutorial
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9
Tutorial for MDAnalysis.
Mdtools
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8
Scripts to prepare and analyze molecular dynamics simulations
Hop
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6
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
Rotamerconvolvemd
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6
Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.
Hole2 Mdakit
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5
An MDAKit implementing a Python interface for the HOLE program.
Mdhelper
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5
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
Related Searches
Python Mdanalysis (23)
Molecular Dynamics Mdanalysis (14)
Molecular Dynamics Simulation Mdanalysis (9)
Jupyter Notebook Mdanalysis (5)
Gromacs Mdanalysis (5)
Trajectory Analysis Mdanalysis (4)
Protein Mdanalysis (4)
Parallel Mdanalysis (4)
Chemistry Mdanalysis (3)
Cheminformatics Mdanalysis (3)
1-23 of 23 search results
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