Dear Friends
How do we calculate force interaction between 2 atoms in the simulation box?
Do you have any suggestion?
Regards
Saly
Assuming they are interacting thru a pairwise interaction,
you can put the atoms in one or two groups and use
compute group/group.
Steve
Dear Steve and other friends
I want to have fij between molecules in my simulation box. I need kspace style command, therefore I can not use compute group/group command. I think I should change the force source file. Do you agree?
If I have to change source file I don’t see any section in the file for obtaining fij (i is an atom and j is an other atom).
Would you please guide me about changing the force file.
Regards
Saly
Dear Steve and other friends
I want to have fij between molecules in my simulation box. I need kspace
style command, therefore I can not use compute group/group command. I think
I should change the force source file. Do you agree?
saly,
the kspace contribution to the forces is _not_ pairwise additive.
so you cannot simply "fix" this by "changing the force file".
you most likely would need to write your own compute or
post-process a dump file that contains per-atom forces
by projecting them on the direction vectors that you are
interested in.
cheers,
axel.
This has been discussed before on the mail list. If you are
using Kspace interactions there is no simple interpretation
of force between 2 atoms. Thus LAMMPS doesn't compute it.
Steve