first off, please always reply to the list, too.
hi,Steve and Axel
In my simulation, E_cut=3383.7 and E_long=2387.4. And I test
cutoff=350,400,450, E_cut is the same 3383.7.More details here.
For coul/cut test,I use the following setting:
boundary p p p
kspace_style pppm 1.0e-8
pair_style coul/long #same system with a vacuum space about 50A.
pair_coeff * *
variable E_cut equal ecoulFor coul/long+pppm, the setting is
boundary s s s
kspace_style none
pair_style coul/cut 400 # the box size is 60x60x320, and
(60^2+60^2+320^2)=331
pair_coeff * *
variable E_long equal ecoul+elongIn my simulation, E_cut=3383.7 and E_long=2387.4. And I test
cutoff=350,400,450, E_cut is the same 3383.7.
you are comparing apples and oranges here.
one input is with periodicity, the other without.
surely you get different results. you *have* to.
PEPCAC!
axel.