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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:
What units are being used for epsilon and sigma?
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!
The text was updated successfully, but these errors were encountered:
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:
epsilon
andsigma
?sigma
is in angstrons. The value for this parameter in the UFF paper is2.763
. Why is it different? I may be missing something, but this is not clear to me.Thank you!
The text was updated successfully, but these errors were encountered: