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  1. VMD_h2ocosine VMD_h2ocosine Public

    VMD script to label water molecules with different colors according to their orientations.

    Tcl 4

  2. CosSq CosSq Public

    Fined-grained OpenMP program to analyze orientations of water molecules from GROMACS structure files (*.gro).

    C++ 2

  3. Clustering-K-Means Clustering-K-Means Public

    Clustering protein conformations using different RMSD inputs

    Jupyter Notebook 2

  4. Chem7590-waterPulling Chem7590-waterPulling Public

    Computer Exercise of free energy calculation using GROMACS

    Shell 1

  5. Constraint-Algorithm Constraint-Algorithm Public

    lagrange multipliers-based method

    Mathematica

  6. xdrfile_fortran xdrfile_fortran Public

    Fortran sample code to read GROMACS trajectory files (*.trr)

    Fortran