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quetzalcoatl9
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anyone here have knowledge on computing Lennard-Jones potentials for molecules using periodic boundaries versus doing it on the 3D surface of a hypersphere?
A Lennard-Jones potential is a mathematical model used to describe the interactions between two molecules, typically in a gas or liquid state. It takes into account both attractive and repulsive forces between the molecules.
A Lennard-Jones potential is calculated using the Lennard-Jones equation, which takes into account the distance between the molecules, their size, and the strength of their attractive and repulsive forces. This equation is then applied to all pairs of molecules in a system to determine the overall potential energy.
Computing Lennard-Jones potentials involves using computer simulations and mathematical algorithms to calculate the interactions between molecules in a system. This includes determining the distance between molecules, their sizes, and the strength of their interactions.
Computing Lennard-Jones potentials is important for understanding the behavior and properties of molecules in different states of matter. It can be used to predict the structure, stability, and interactions of molecules in various environments, which is essential in fields such as chemistry, materials science, and biophysics.
Yes, there are some limitations to using Lennard-Jones potentials. They are most accurate for simple, spherical molecules and may not accurately represent more complex molecules or systems. Additionally, they do not account for quantum mechanical effects and may not be suitable for describing interactions at very high energies.