On Mon, Jun 07, 2021, Daniel Fowles wrote:
>
>I’ve created a system with two identical atoms These two atoms are
>represented by LJ sigma (5.05) and epsilon (0.85) values only. I can
>output a uvv file showing the interactions between these two atoms with
>respect to the distance between them.
Can you say exactly how you are creating the "uvv file"?
My mail reader (or your sender) mangled the file, but it looks like the
energy goes through zero at about 5.05, which would be correct. And it
reaches a value of -0.85 at r=5.67, which is r_min. So, your values look
correct to me.
....dac
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Received on Wed Jun 09 2021 - 06:00:05 PDT
