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Question about force field parameters #57

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CarvFS opened this issue Sep 23, 2024 · 0 comments
Open

Question about force field parameters #57

CarvFS opened this issue Sep 23, 2024 · 0 comments

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@CarvFS
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CarvFS commented Sep 23, 2024

I was looking at the MOFs force field examples and I am a bit confused. For example, Zn parameters are given as

Zn_ lennard-jones 62.3992 2.46155 // UFF A.K. Rappé et al., J. Am. Chem. Soc. 1992, 114, 10024-10035.

I have a few questions regarding these parameters:

  1. What units are being used for epsilon and sigma?
  2. I am assuming sigma is in angstrons. The value for this parameter in the UFF paper is 2.763. Why is it different? I may be missing something, but this is not clear to me.

Thank you!

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