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  1. gmx-nnpot-tools gmx-nnpot-tools Public

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

    Python 19 1

  2. 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 2

  3. gromacs/gromacs gromacs/gromacs Public

    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++ 957 408