1. Ewald Summation Code in C++
- 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
- 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
- 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
- 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
- Basic MATLAB code to read and manipulate gro file in MATLAB.
6. Multiscale modeling of Thrombosis
7. Fast 2-D pressure calculation in LAMMPS using GNU Octave
- 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