Using MB-pol with other force fields
MB-pol can also be used in combination with conventional force fields using standard Lorentz-Berthelot mixing rules. For these simulations, we recommend using the following Lennard-Jones parameters for the oxygen and hydrogen atoms of the MB-pol water molecules:
σOO = 3.26393 Å, εOO = 0.26948 kcal/mol, σHH = 2.68354 Å, εHH = 3.7 x 10-10 kcal/mol,
Simulations carried out with MB-pol in combination with conventional force fields were used to characterize the mechanisms of ice formation at the interface of antifreeze proteins, the structure and dynamics of water at the interface of organic monolayers, and the mechanisms of water adsorption in metal-organic frameworks for applications in water harvesting from air.