. 2019 Jul 16;123(31):6823–6829. doi: 10.1021/acs.jpcb.9b04618

Table 1. Summary of Simulation Parameters, Including Collective Variables and Metadynamics Parameters^a.

n_H₂O	n_LiBr	L/Å	t_sim/ps	# traj.	n	m	r₀/Å
63	0	12.4	200	4	6	18	1.4
57	3	12.3	300	4	6	18	1.3
43	10	12.3	300	5	6	18	1.3

Columns 1 and 2 are the numbers of water molecules and lithium bromide ion pairs, respectively. Column 3 is the box length in Å = 10^–10 m. Columns 4 and 5 show the total length of each individual trajectory analyzed, and the number of trajectories run for each system. Columns 6–8 show the parameters used in the collective variable function (eq 4), that is, the exponents n and m and the cutoff radius r₀

Table 1. Summary of Simulation Parameters, Including Collective Variables and Metadynamics Parametersa.

Table 1. Summary of Simulation Parameters, Including Collective Variables and Metadynamics Parameters^a.