Molecular Dynamics - Simulation Analysis and Preparation Suite
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Updated
Jun 3, 2024 - Python
Molecular Dynamics - Simulation Analysis and Preparation Suite
a python package for the interfacial analysis of molecular simulations
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Fast and accurate aerodynamic modeling using general numerical lifting-line theory.
Interaction Fingerprints for protein-ligand complexes and more
Auxiliary tools and scripts initially made for my PhD projects.
zarrtraj MDAKit for @MDAnalysis
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
SAPT energy calculator built using MDAnalysis and Psi4
pKa estimates for proteins using an ensemble approach
Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
Scripts to prepare and analyze molecular dynamics simulations
Transfer Li ions from cathode to anode in MD simulations
Command line interface for MDAnalysis
MDAnalysis tool to calculate membrane curvature.
An MDAKit implementing a Python interface for the HOLE program.
Access to data for workshops and extended tests of MDAnalysis.
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
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