Molecular Dynamics Simulations of CO₂ Molecules in ZIF-11 Using Refined AMBER Force Field

Table 4

The parameters 𝐴_𝑖𝑗 and 𝐵_𝑖𝑗 (kcal/mol) that are obtained from the AMBER and sAMBER force fields.

Atom		Force field
		AMBER		sAMBER
𝑖	𝑗	𝐴𝑖𝑗	𝐵𝑖𝑗	𝐴𝑖𝑗	𝐵𝑖𝑗
C
	C1	3279886	1062	1941479	855
	N2, N3	3530476	1306	2060296	1044
	C4, C5	3279886	1062	1941479	855
	C6, C7, C8, C9	3279886	1062	1941479	855
	H10	344616	225	188575	174
	H11, H12, H13, H14	304980	209	165897	161
	Zn	1470963	439	498532	280
O
	C1	2297573	1111	1420611	914
	N2, N3	2427317	1354	1479780	1106
	C4, C5	2297573	1111	1420611	914
	C6, C7, C8, C9	2297573	1111	1420611	914
	H10	217704	223	124434	176
	H11, H12, H13, H14	191163	207	108610	163
	Zn	1470963	462	498532	269