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  1. MoP-DeepTDA MoP-DeepTDA Public

    This repository contains input files, compile scripts, and an example notebook to train the DeepTDA CVs for the manuscript "Effective Data-Driven Collective Variables from Metadynamics of Paths"

    Jupyter Notebook 1

  2. mlcvs mlcvs Public

    Forked from luigibonati/mlcolvar

    Machine learning collective variables for enhanced sampling

    Python

  3. miniMD miniMD Public

    Forked from Mantevo/miniMD

    Fork of MiniMD Molecular Dynamics Mini-App (AQTIVATE WS#1)

    C++

  4. Tensor-Network-Hackathon-2024 Tensor-Network-Hackathon-2024 Public

    Forked from norareinic/Tensor-Network-Hackathon-2024

    Repository with the materials for the Tensor Network Hackathon at University of Padova

    Jupyter Notebook

  5. gromacs gromacs Public

    Forked from gromacs/gromacs

    Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

    C++

  6. gmx-nnpot-wrapper gmx-nnpot-wrapper Public

    Collection of shallow wrappers around popular Neural Network potentials for use with the NNPot interface in the GROMACS molecular simulation toolkit.

    Python