Metadynamics with flexible Gaussians

Data pubblicazione: May 26, 2012 6:28:23 AM

There were rumors saying that was possible. Doing metadynamics with Gaussian hills calculated on the fly. Uh...ehm. What is metadynamics? It is a method to calculate free energy profiles and landscapes through molecular dynamics.

Basically, it consists in filling unknown free energy wells with some known potentials up to when they compensate and you have a system which is freely travelling around. Up to now, people used with very standard potential namely Gaussians of fixed width. Here me, Giovanni Bussi and Michele Parrinello have shown that you can fill with Gaussians of arbitrary width and shape (multivariate) so to better fit the potential. This improve both free energy estimate and is computational convenient.

The paper has been accepted on the Journal of Chemical Theory and Computation and you can also access it via arxiv.org.

Here below an Artist's impression of the work that has very little to do with it, but it is funny...