CORDIS Project
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This project focuses on enhancing molecular dynamics simulations to better understand materials at the atomic level. By developing new algorithms and techniques, it aims to address challenges in simulating metastable states, which are crucial for accurate predictions in various scientific fields, including biology and…
Many models for materials rely on a microscopic description.
In a classical regime and for a fixed temperature, atoms are described by particles that interact through a force field and evolve according to Newton’s equations of motion, with additional stochastic terms to model thermostating.
This simulation technique is called molecular dynamics.
Applications are ubiquitous, ranging from biology to materials science.The direct numerical simulation of these models is extremely computationally expe…
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