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

Table 2

Parameters and (kcal/mol) obtained with AMBER force field and DE method.

Atom		Force field
		AMBER		DE
H	CR	86889	113	19016	104
	N	90349	137	17399	257
	CC	86889	113	19016	104
	H4	4245	15	431	24
	CT	98631	128	13590	26
	HT	7675	22	768	40
C	CR	925931	599	1677902	762
	N	1000645	740	1457350	1262
	CC	925931	599	1677902	762
	H4	60722	99	32285	37
	CT	1050025	679	1439945	343
	HT	98631	128	29852	36