Syntax:
compute ID group-ID etotal/atom compute-ID
Examples:
compute 1 all etotal/atom atomEng
Description:
Define a computation that computes the total energy (kinetic + pairwise) for each atom in a group. This can be output via the dump custom command.
The kinetic energy for each atom is computed the same way as in the compute ke/atom command, namely as 1/2 m v^2.
The pairwise energy is not calculated by this compute, but rather by the epair/atom compute specified as the last argument of the command.
Note that the total energy per atom as defined here does not include contributions due to bonds, angles, etc that the atom is part of.
Restrictions: none
Related commands:
Default: none