Lecture

Sampling with Path Integral MD

Description

This lecture covers the basics of path integral molecular dynamics, focusing on sampling techniques within this framework. The instructor explains how to calculate using ring polymer potential and reinserting momenta, as proposed by Parrinello & Rahman. The integration of the PI equations of motion and the Verlet-like approach are also discussed, along with an estimator for observables and an example involving the harmonic potential.

In MOOCs (2)

Official source

https://mediaspace.epfl.ch/media/0_fn458j6k

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Ontological neighbourhood

Statistics

Data collection: Statistical sampling

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