Nuclear Quantum Effects in Water Using Molecular Dynamics
Nastasia Mauger
Laboratoire de Chimie Théorique, UMR 7616, Paris, France
Mercredi 26 Juin 2019, 10h15
bibliothèque LCT, tour 12 - 13, 4ème étage
Molecular Dynamics is a powerful method to understand and investigate the properties of complex systems. It relies on Newton's equation of motion and treats nuclei as classical particles. But, Nuclear Quantum Effects can become important for light atoms and for low temperatures, hence methods to include them are necessary. In this internship, TINKER-HP software was adapted to include the Nuclear Quantum Effects using two methods: the Quantum Thermal Bath and the adaptative Quantum Thermal Bath. These methods were tested and studied on a box of water molecule to quantify the importance of the Nuclear Quantum Effects.