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.
Documentation:
Please use the below wiki page for instructions to install and use the software.
Home · ydsumith/Achilles-Contact-Angle Wiki (github.com)
Reference:
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.
https://github.com/ydsumith/Hector
Reference:
Yesudasan, Sumith. Generating and Managing Strong Passwords using Hotel Mnemonic. arXiv (2021), arXiv:2110.01038 (https://arxiv.org/abs/2110.01038 ).
Codes written for fun
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.
7. Fast 2-D pressure calculation in LAMMPS using GNU Octave
8. Sample scripts to run MD simulation