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exercises:common:mtd

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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) TiO2 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 TiO2 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.1708610340.txt.gz · Last modified: by fnunes