1. ACHILLES - Contact Angle from Molecular Simulations

A tool to estimate contact angle directly from the Molecular Dynamics simulations.


Please use the below wiki page for instructions to install and use the software.

Home · ydsumith/Achilles-Contact-Angle Wiki (github.com)


Yesudasan, Sumith. Achilles: A Tool for Contact Angle Estimation from Molecular Dynamics Simulations. Preprints 2021, 2021010148 (doi:10.20944/preprints202101.0148.v1).

Keywords: Contact Angle Software, Contact Angle Tool, Contact Angle Estimation

Droplet on a periodic box

Graphical output of contact

2. Open Source Tool for Strong and Secure Passwords

coming soon this June!

Codes written for fun

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