Simulation Package for Ab-initio Real-space Calculations
NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z
A lightweight ab initio molecular dynamics simulation program
Molecular dynamics package designed for the SIESTA DFT code.
Python package for enhancing VASP AIMD simulations and analysis
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Force-kernel eABF: a PLUMED enhanced-sampling plugin that delivers smooth mean-force estimates and free-energy landscapes from the earliest stages of sampling.
Watch a rate-limited HTTP API for availability with an adaptive AIMD limiter and a pre-warmed connection pool
Resilience Structures for Cats Effect
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A comprehensive framework of AIMD simulations and Rietveld refinement data explaining the 3.2-fold enhancement of CO2 adsorption in humid Cs-RHO zeolites.
AIMD dynamic concurrency gate for multi-agent kanban boards. Auto-adjusts parallel task limit from real failure rates; zero-dependency single-file Python.
Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."
A visual walkthrough of TCP's slow start and AIMD congestion control.
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