I have two nanotubes coaxial with hybrid, tersoff and lj/cut, potential. I need to know the force between the nanotubes related to lj/cut. I’ve tried many compute commands but it seems that tersoff makes them fail because it is a EAM potential(error :pair hybrid sub-style does not support single call). Also I can’t extract the partial contribution of potential energy of lj/cut by compute/pair command and the output is zero i.e. the total energy is related to tersoff potential.
Is there any solution ?
What you can do is to first run a simulation without monitoring forces and record a trajectory, and then set up the pair style, so that only the substyles you want to monitor are computed and set the others to ‘none’ or ‘zero’. Then use the rerun command to process the previously recorded trajectory.
See the LAMMPS manual and the mailing list archives for further discussions on more details.