Dear lammps-users
From lammps,we know the command of compute heat/flux (GK method) including three parts: kinetic energy contribution, potential energy contribution and virial contribution.
Both potential energy contribution and virial contribution are computed from non-bond, bond, angle, dihedral and improper potential function.
Can somebody answer me such a question: What is virial contribution? What is the difference between potential energy contribution and virial contribution?
Thanks
Jack zhuang
See an MD textbook. The virial is normally part of a pressure
calculation, it is F dot r.
Steve