Hello I am new to Gromacs and hope to get some suggestions on liquid-solid interface as well as liquid-air interface simulations.
I have two questions: 1. how to set up a solid interface from hexaghal crystal unit cell? I assume the simulation system need solid to be in a cubic shape so that the periodic condition could be applied. But how to convert the hexaghal shape to cublic shape for the solid? 2. Is it possible to apply the 2D periodic boundary condition? For liquid-air interface, the periodic boundary condition should not be applied on Z-axes as the gas-phase will be considered just as vacuum. It's highly appreciated if there are any suggestions, literature, tutorials. Junjun -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
