Boxed Molecular Dynamics in Energy Space

Silvia Amabilino

This week the Glowacki group published a paper on a new rare event acceleration technique: Boxed Molecular Dynamics in Energy space (BXDE).

What is BXDE?

To understand BXDE, it is important to have in mind what a potential energy surface is. Potential energy surfaces are a way of representing how the potential energy of a system varies with a particular coordinate.

BXD1

The image above is a contour plot of a potential energy surface for a 2D particle. It shows how the potential energy of the particle changes as the x and y coordinates are varied. For example, at position 1 the particle has a lower potential energy than at position 2.

In general, having lower potential energy is better. So, if we run a dynamic simulation, the particle would spend more time in one of the two darker purple areas (see video below).

However, it would be good if we could…

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