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exercises:common:mtd

Metadynamics

Introduction

Metadynamics is a method that allows the acceleration of rare events and estimation of the free energy of a system undergoing conformational transitions.

In the following exercise, we will explore the dynamic equilibrium between formic acid and water molecules at the rutile (110) TiO$_2$ surface. For more information about the keywords used in the input files, refer to METADYN.

The tasks to be performed are:

  • Set up and run preliminary simulations to understand the dynamics of formic acid and water on TiO$_2$ obtained from DFT-based Born-Oppenheimer MD simulations;
  • Metadynamics simulation to trigger the replacement of an adsorbed formate/formic acid by a water molecule by following changes of two different collective variables.

First task: dynamics of formic acid and water molecules on rutile (110)

exercises/common/mtd.txt · Last modified: 2024/02/22 13:59 by fnunes