Dear MS users,

I am interested in running some simulations of polymer films supported on metal oxides surfaces. I have followed the tutorial "polymer interactions with metal oxides" but I have some "basic" questions about some of the instructions...

First question is about the cleave planes, why do you change the cleave plane from -1 0 0 to 0 0 -1?

and the second question and last question is concerning the size of the metal oxide surface, after equilibration you increase the size, making a supercell but how do you select the most appropriate size to run the simulation? what size do you consider larger enough to run a MD simulation with a polymer film deposited onto the surface?


thanks for reading

jav


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