shakir-mntf 1.0.2

GPU-accelerated Molecular Dynamics Simulation Software by Abdul Haseeb Shakir

Shakir MNTF

Molecular Dynamics Simulation Software

© 2026 Abdul Haseeb Shakir — All Rights Reserved. This software may not be used, copied, modified, or distributed without the express written permission of Abdul Haseeb Shakir.

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About

Shakir MNTF is a GPU-accelerated molecular dynamics simulation desktop application developed entirely by Abdul Haseeb Shakir.

It provides a user-friendly alternative to LAMMPS with a modern dark-themed PyQt6 interface, real-time 3D visualization, and support for multiple ensembles, force fields, thermostats, and observables.

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Features

• Real-time 3D atom visualization (PyVista)
• GPU acceleration via CuPy (CUDA — tested on RTX 4060 Ti)
• Lennard-Jones & Morse force fields
• NVE / NVT / NPT ensembles
• Velocity Verlet & Leapfrog integrators
• Berendsen, Velocity Rescale & Nosé-Hoover thermostats
• Cell-linked list O(N) neighbor builder
• RDF, MSD, density profile observables
• XYZ trajectory, CSV thermodynamics & checkpoint I/O
• Preset simulations: Argon liquid, Argon gas, Copper FCC

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Installation

pip install -r requirements.txt
python main.py

Requirements: Python 3.12, PyQt6, Numba, NumPy, PyVista, matplotlib, CuPy (optional)

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Author & Credits

Field	Detail
Author	Abdul Haseeb Shakir
Software	Shakir MNTF
Version	1.0.0
Year	2026

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License

© 2026 Abdul Haseeb Shakir — All Rights Reserved.

This project is protected under a proprietary license. Do not use, copy, or distribute without written permission from Abdul Haseeb Shakir. See LICENSE for full terms.