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  1. Add-NME-ACE-residues-to-protein-terminal-residues Add-NME-ACE-residues-to-protein-terminal-residues Public

    Add NME and ACE chemical groups to protein terminal residues

    Python 1

  2. Generate-silica-itp-file-Gromacs Generate-silica-itp-file-Gromacs Public

    The scripts in this repository creates Gromacs itp files for all-atom simulation of Silica in combination with AMBER force field. For Charmm slight change is required. Refer to the reference in des…

    Python

  3. GIXOS-from-Simulations GIXOS-from-Simulations Public

    The notebook provided here enables direct calculation of GIXOS intensity from MD simulations. Example of direct comparison of experiment and simulation is provided

    Jupyter Notebook

  4. Neutron-reflectivity-from-simulation Neutron-reflectivity-from-simulation Public

    Direct comparison of neutron reflectivity from all-atom molecular dynamics simulation and experiements

    Jupyter Notebook

  5. Small-angle-X-ray-Form-factor-from-simulations Small-angle-X-ray-Form-factor-from-simulations Public

    Jupyter Notebook

  6. Conways-Game-Of-Life-Naive-python-implementation Conways-Game-Of-Life-Naive-python-implementation Public

    Jupyter Notebook