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!
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:
epsilonandsigma?sigmais 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!