[CP2K-user] calculate potential energy between two types of atoms in a configuration with three types of atoms.

toto Qian qjh103... at gmail.com
Wed Aug 14 14:34:53 UTC 2019


Hello, everyone.
I using CP2K, calculate single point energy E of a configuration which has 
3 types of atoms, A atoms, B atoms and C atoms.
A atoms were calculeted single point energy E1 alone, then B atoms and C 
atoms were calculated single point energy E2.
Then, the potential energy between A atoms and BC atoms were calculated: 
E-E1-E2.

This is my idea about how to calculate potential energy.
But I have a problem about how to calculate potential energy between A 
atoms and B atoms in a configuration with three types of atoms?

ps: B atoms and C atoms' positions are fixed.

THANK YOU FOR YOUR READING!
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