markovmodel/deeptime
Deep learning meets molecular dynamics.
This tool helps computational chemists and physicists analyze complex molecular dynamics simulations. It takes raw time series data from your simulations, such as atomic coordinates, and transforms it into a simplified representation that highlights the key slow motions and conformational changes. This allows researchers to better understand the underlying molecular processes and build predictive models.
186 stars. No commits in the last 6 months.
Use this if you need to reduce the dimensionality of long molecular dynamics trajectories and extract meaningful kinetic information.
Not ideal if you are working with static molecular structures or need to perform quantum mechanical calculations.
Stars
186
Forks
41
Language
Jupyter Notebook
License
LGPL-3.0
Category
Last pushed
May 03, 2019
Commits (30d)
0
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