Martyna-Tuckerman-Klein (MTK) algorithm

The Martyna-Tuckerman-Klein (MTK) algorithm is a computational method used in molecular dynamics simulations to maintain constant temperature and pressure, allowing molecules to behave as they would in real-world conditions. It achieves this by adjusting the velocities and positions of particles in the simulation, effectively mimicking how a system exchanges heat or volume with its surroundings. This ensures more accurate modeling of physical properties and behaviors over time, making it valuable for studying materials, biological systems, and chemical reactions under specific environmental conditions.