Group potential energies


I have a polymer with “dissolved” water. I would like to calculate the potential energy components of only the polymer. I believe compute pe/atom is what I’m looking for (along with compute reduce). My question is for the pair keyword. I’m using pair_style lj/cut/coul/long/opt so with the pe/atom pair, will that include both the LJ and coul part?


Yes and no. It will contain all contributions to the potential energy to each individual atom from all atoms that are computed by the pair style. That is all of the LJ part and the (damped) short range part of the Coulomb interaction. To recover the full Coulomb energy, you need to add the kspace contribution to this. The partitioning between real-space and reciprocal space of the long-range Coulomb can be changed almost arbitrarily.