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--- exercises:common:mtd [2024/02/22 12:01] – created fnunes
+++ exercises:common:mtd [2024/02/22 13:59] (current) – [Exercise] fnunes
@@ Line 2: / Line 2: @@
 ===== Introduction =====
-**Metadynamics** is a method that allows the acceleration of rare events and estimation of the free energy of a system undergoing conformational transitions within the same framework.
+**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 [[https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html|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) =====
-===== Exercise =====