[CP2K-user] calculate potential energy between two types of atoms in a configuration with three types of atoms.
qjh103... at gmail.com
Wed Aug 14 14:34:53 UTC 2019
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:
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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