svats73/mdml
mdml: Deep Learning for Molecular Simulations
This tool helps scientists analyze molecular dynamics simulations to understand how molecules change shape over time. You input molecular dynamics trajectory files, and it identifies the slowest, most important structural movements and generates specialized files (PLUMED) to guide further simulations. Researchers in biochemistry, biophysics, and computational chemistry can use this to study protein folding, drug binding, and other molecular processes.
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Use this if you need to extract the most significant conformational changes from molecular dynamics simulation data and generate biasing scripts for enhanced sampling.
Not ideal if you are looking for a general-purpose molecular visualization tool or need to perform quantum mechanics calculations.
Stars
53
Forks
8
Language
Python
License
LGPL-2.1
Category
Last pushed
May 17, 2025
Commits (30d)
0
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