Intermolecular Force Field Parameters Optimization for Computer Simulations of CH₄ in ZIF-8

Table 1

The AMBER force field for atoms of ZIF-8 framework and CH₄ molecules [8].

Molecules	Atoms	σ (Å)	(kcal/mol)
ZIF-8	Zn	1.960	0.013
	CR	3.400	0.086
	N	3.250	0.170
	CC	3.400	0.086
	H4	2.421	0.015
	CT	3.400	0.110
	HT	2.650	0.016
CH4	H	2.650	0.016
	C	3.400	0.110