Yes you’re right, it’s not just the energy, the force term changes too, but it’s just as easy… each charge gets an additional correction. But you don’t have to go into the guts of the Ewald sum and do anything drastic there. Again, just go look at how the 2D slab correction gets done and go from there! It’s the same idea.
Hi Chris and Peter,
I am new user and phd student. I have installed LAMMPS 32 bit for windows. I am following the instructions given in tutorials. lmp executable, input script and interatomic potential in documents. My problem is this when I am trying to run input script it shows me this message on cmd ’ The system cannot find the file specifeid’. I saved the file from tutorials page as a text document with ‘Paste Special Command’ and ‘Unformatted text’.
Someone told me there is problem in saving the input script file but I check it again, input script saved correctly. The thing is this when I type the command on cmd it doesn’t show an error in command. It shows me this messageThe system cannot find the file specifeid’. I have tried to save it in other directory but same problem.
Please help me.
Gurpreet
Hi Chris,
Great, thanks! I had a look at Ewald::slabcorr(), and I think I can go from there and implement the correction I need. Just a last question, is there a table or some documentation of all the flags, arrays, etc (e.g. eflag_atom, f[i][2],… ) available somewhere? (Even if the examples are self-explanatory, it would be good to know where to look things up.)
Peter
Hi Chris,
Great, thanks! I had a look at Ewald::slabcorr(), and I think I can go from
there and implement the correction I need. Just a last question, is there a
table or some documentation of all the flags, arrays, etc (e.g. eflag_atom,
f[i][2],... ) available somewhere? (Even if the examples are
self-explanatory, it would be good to know where to look things up.)
typically, there are short descriptions in the corresponding header
files. grep is your friend. 
axel.
Not afaik. Grepping to the declaration and looking at the comments there is normally very helpful, though.
Sure, grep is my friend :).
Peter
Here is my implementation of a method mediumcorr() that corrects energies and forces to account for a surrounding medium with dielectric constant eps instead of tinfoil bc for Ewald summation and PPPM. In the next days, I will calculate Kirkwood factors and compare with literature results. From what I can say so far, the pair correlation function and velocity acf are identical to the tinfoil boundary case. However, that does not mean that I didn’t make a mistake.
I would appreciate any comments on obvious bugs or updates of certain quantities that I forgot, as this is the first time I make alterations to the package.
Best, Peter