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code implementation » model implementation (Expand Search), time implementation (Expand Search), pre implementation (Expand Search)
model presented » model predicted (Expand Search)
code presented » side presented (Expand Search), order presented (Expand Search), work presented (Expand Search)
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Multiprocessing and GPU application of SVMs significantly reduces run-times.
Published 2022Subjects: -
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Python implementation of the geometric minimum action method (gMAM)
Published 2021“…<p>The Python 3 script <code>gmam_demo.py</code> found in this repository implements the geometric minimum action method (gMAM) as presented in Heymann, M. and Vanden-Eijnden, E. (2008), "The geometric minimum action method: A least action principleon the space of curves." …”
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WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data
Published 2024“…Given the growing interest in path sampling methods for extending the time scales of molecular dynamics (MD) simulations, there has been great interest in software tools that streamline the generation of plots for monitoring the progress of large-scale simulations. Here, we present the WEDAP Python package for simplifying the analysis of data generated from either conventional MD simulations or the weighted ensemble (WE) path sampling method, as implemented in the widely used WESTPA software package. …”
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