Initial conditions
In the final DFTB3 equilibrated geometry for a hydrated POPC membrane (see Methods), we replaced one, two, or three water molecules with hydronium ions (H3O+) at different positions. Then we performed DFTB3 production runs at…
In the final DFTB3 equilibrated geometry for a hydrated POPC membrane (see Methods), we replaced one, two, or three water molecules with hydronium ions (H3O+) at different positions. Then we performed DFTB3 production runs at…