今天看到一个人给steve发信问下面一个问题,其实也是我以前头疼的一个问题,steve没有给出解决方法,不知道大家有没有高见?
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Dear LAMMPS users and developlers,
I recently want to calculate the total energy of every atom in the
simulation domain, however, I looked through "compute pe/atom" and found
that coulomb energy is not included, is there some way to overcome this and
get the total energy per atom in LAMMPS? Also, is it the same case with
force per atom? Thanks!
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Thanks and Best Wishes.
Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
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Short-range Coulombic energy per-atom is included. Not long-range.
Not clear how to even compute per-atom long-range energy.
Steve
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