compute group/group

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1

Hi Everyone,
In the Manual, there is a command of “compute group/group”. It Define a computation that calculates the total energy and force interaction between two groups of atoms: the compute group and the specified group2.
I want to know that is there any equation corresponding to this command or original literatures which described it?
Best regards!

Hai-Long Yao

State Key Laboratory for Mechanical Behavior of Materials
School of Materials Science and Engineering, Xi’an Jiaotong University
Xianning West Road 28, Xi’an, Shaanxi, 710049 China
Tel: +86 29 82665299
Fax: +86 29 83237910
E-mail：yhl206@…127…

2

Subject: compute group/group
Hi Everyone,
      In the Manual, there is a command of "compute group/group". It Define
a computation that calculates the total energy and force interaction between
two groups of atoms: the compute group and the specified group2.
      I want to know that is there any equation corresponding to this
command or original literatures which described it?

no. this is too trivial an issue to warrant a publication. there is
nothing special about looping over all pairs and computing the
corresponding pairwise force and energy and summing them up.

axel.