Molecular Engineering and Liquid Thermal (MELT) Laboratory

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 ( 


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. HECTOR - Tool for Strong and Secure Passwords

A tool to create strong passwords using hotel names and your food preferences.

The tool also lets you to create a strong random password.

Additionally, using the military grade encryption option, you can store your complex/sophisticated passwords without worrying about any security issues.


Yesudasan, Sumith. Generating and Managing Strong Passwords using Hotel Mnemonic. arXiv (2021), arXiv:2110.01038 ( ).

Codes written for fun

1. Ewald Summation Code in C++

    [click here to view/download]

2. Molecular Dynamics Code in Python

    [click here to view/download]

3. Fast Sphere Fitting Code in MATLAB

    [click here to view/download]

4. Contact Angle Estimation Algorithm in MATLAB

    [click here to view/download]

5. Gro File Manipulation in MATLAB

    [click here to view/download]

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

    [click here to view/download]

8. Sample scripts to run MD simulation