Table 1.

Summary of the MD simulation trajectories and the corresponding parameters used in this study.

Simulation No.	No. of FF molecules	Charged termini	Water molecules	Total atoms	Electric field (kcal/(mol Å e))	Simulation time (ns)
1	1	No	665	2038	0	68.1
2	1	Yes	665	2038	0	91.3
3	1	Yes	665	2038	10	85.9
4	1	Yes	665	2038	20	76.3
5	1	Yes	665	2038	40	83.9
6	1	Yes	665	2038	60	79.8
7	1	Yes	665	2038	80	75.7
8	1	Yes	665	2038	100	81.2
9	64	Yes	11582	37498	0	9.44
10	64	Yes	11582	37498	10	10.00