How can we use PPPM with triclinic box and slab correction? I get an error message saying it can’t be done (yet).
Is there any alternate way to do it?
How can we use PPPM with triclinic box and slab correction? I get an error
message saying it can't be done (yet).
Is there any alternate way to do it?
you can convert your non-orthogonal cell into an orthogonal supercell.
axel.
Wouldn’t that affect results since I am using periodic boundary conditions in x and y direction.
Wouldn't that affect results since I am using periodic boundary conditions
in x and y direction.
not if you do the conversion correctly. you need to find the suitable
multipliers for the system sizes and tilt you have to get a continuous
system with the supercell.
just try a simple test system with same length in x and y and a 45
degree tilt angle.
axel.