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  1. OpenMM2gmx OpenMM2gmx Public

    OpenMM2gmx is a small, open-source tool built to center and fix PBC problems in molecular dynamics trajectories generated with OpenMM (via GROMACS intermediates).

    Python 4 1

  2. af2_analysis af2_analysis Public

    Forked from samuelmurail/af_analysis

    Analysis of alphafold and colabfold results

    Jupyter Notebook

  3. SST2 SST2 Public

    Forked from samuelmurail/SST2

    SST2 implementation in openmm

    Jupyter Notebook

  4. gamd-openmm gamd-openmm Public

    Forked from MiaoLab20/gamd-openmm

    Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost p…

    Python