Metadynamics

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.