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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there are several methods to compute the long range part of electrostatic energy, but none of them can do this. Note that when pbc is applied, I wanna know how to.

Probably write a code to deal with it.

用中文问一下  Lammps 是用来MD的还是第一原理的？ MD不是靠牛顿和热统的吗？ 是不是外层电子的相互作用在计算势的时候考虑过了。 pe/atom ( pe:potential energy?)

MD跟第一性原理不是一个概念上的东西
虽然很多MD是用非第一原理的势能模型计算能量
早就有了第一原理MD
经验势是原子层次不是电子层次
只能说包含了电子贡献或效应 但是程度也就是精度不能保证

We have developed the code doing that. Not easy to do it and one of the tricks is the dimensions or PBC.....Since charges are there, surface will be much different from the bulk.

pppm 那个方法不是可以用来处理这个吗？

原子的总能包括它的动能和势能，势能由经验势给出，考虑了各种因素，应该也包括库仑力。我的LAMMPS知识仅限在论坛中看了些讨论，九窍通了八窍，有谁能具体谈一下LAMMPS中能量计算吗？谢谢！