I am working on a goethite system, and wish to fill the unit cell with water molecules for AIMD simulation using quantum espresso. For this, some papers, indicated the use of Grand Canonical Monte Carlo (GCMC) simulations using Towhee to find out the number of water molecules, which also pre-equilibrates the water molecules for the AIMD run.
I am totally new to MD and MC simulations. Can someone give some guidance as to how the cell can be filled with water molecules?
- Leung, K.; Criscenti, L. J. Lead and Selenite Adsorption at Water-goethite Interfaces from First Principles. J. Phys. Condens. Matter 2017, 29 (36), 365101.
- Leung, K.; Criscenti, L. J. Predicting the Acidity Constant of a Goethite Hydroxyl Group from First Principles. J. Phys. Condens. Matter 2012, 24 (12), 124105.