As I understand, using pair_modify command we can include the energetic contribution of LJ potential after the cut-off radius to the system’s total energy and pressure. I would like to know is there anyway we can incorporate the corresponding force contribution to the total force and then integrate the equation of motion.
I would appreciate you reply.
Tarak K Patra
IIT Kanpur, India.
In general, no, you can’t add the long-range force correction for the pairwise potential. For the specific case of the LJ potential, you can use the USER-EWALDN package to include explicitly the long-range contributions from the r^-6 potential to the integration process.
However, because this method relies on the Ewald sum, it is going to be very slow for all but the smallest systems.