[lammps-users] calculate LJ between one pair of particles

Dear Steve,

Thank you for your reply. I am a little confused. If the compute variable command ignores the group, the result of LJ_pair should include all pair LJ interaction in the whole system (not only two particles in my group 1). That is the result LAMMPS gave me before. If I want to get the LJ interaction between only one pair of particle, what can I do?

After I upgrate my LAMMPS to Nov16, 2007 version. my two files pairPotential and attributesFile are still empty. Could you please tell me what is you version?

All the best!


There is no simple way to get the pairwise interaction between one pair of
particles other than writing the formula yourself in a variable, or
post-processing it.

You can use the compute epair/atom to get the pairwise energy for
one or more particles, but it will be its pairwise interaction with all others.

My version of LAMMPS is always the latest posted on the WWW site.