1. Ewald Summation Code in C++

    [click here to view/download]

  • This code can read and estimate virial pressure for inert gas and water molecules.

  • Created for educational purposes, use at your own risk.

2. Molecular Dynamics Code in Python

    [click here to view/download]

  • This MD code has all the basic modules required for an MD simulation.

  • It has velocity Verlet integrator, thermostatting algorithms and more..

3. Fast Sphere Fitting Code in MATLAB

    [click here to view/download]

  • A non iterative exact solution of sphere fitting from 3D data points. 

  • ​I have extended the existing 2D version of Landau to 3D.

4. Contact Angle Estimation Algorithm in MATLAB

    [click here to view/download]

  • Created as the part of my PhD thesis, this program can estimate contact angle from MD simulation data output.​

5. Gro File Manipulation in MATLAB

    [click here to view/download]

  • Basic MATLAB code to read and manipulate gro file in MATLAB.

6. Multiscale modeling of Thrombosis

under review

7. Fast 2-D pressure calculation in LAMMPS using GNU Octave  

    [click here to view/download]

  • A set of wrapper tools developed in Octave to visualize scientific data
  • Current version supports 2d quiver plotting
8. Sample scripts to run MD simulation