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mdanalysis
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20 search results found
Mdanalysis
⭐
1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Prolif
⭐
286
Interaction Fingerprints for protein-ligand complexes and more
Machupx
⭐
74
Fast and accurate aerodynamic modeling using general numerical lifting-line theory.
Pytim
⭐
68
a python package for the interfacial analysis of molecular simulations
Ai2 Kit
⭐
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
⭐
26
MDAnalysis tool to calculate membrane curvature.
Propkatraj
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23
pKa estimates for proteins using an ensemble approach
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
Paratemp
⭐
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
Mdanalysisdata
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10
Access to data for workshops and extended tests of MDAnalysis.
Mdanalysistutorial
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9
Tutorial for MDAnalysis.
Mdtools
⭐
8
Scripts to prepare and analyze molecular dynamics simulations
Hop
⭐
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
⭐
5
An MDAKit implementing a Python interface for the HOLE program.
Mdhelper
⭐
5
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
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