. Author manuscript; available in PMC: 2019 Jul 5.

Published in final edited form as: J Phys Chem B. 2018 Jun 21;122(26):6744–6754. doi: 10.1021/acs.jpcb.8b02743

Table 1.

MD Simulations of Linear Ethers. Temperature (T), run time (t_urn), and number of replicates (n_run), of each simulation. PME denotes that long-range interactions are summed for electrostatic, but not Lennard-Jones, interactions; LJ-PME indicates that electrostatic and Lennard-Jones interaction are included.

	$T$ (K)	Cutoff Method	t_run (ns)	n_run	Use

DEOE	288.15	PME	30	1	ρ
	288.15	LJ-PME	30	1	ρ
	298.15	PME	2^*	3	$Δ G_{hyd}$
DMOE	288.15	PME	30	1	ρ
	288.15	LJ-PME	30	1	ρ
	298.15	PME	2^*	3	$Δ G_{hyd}$
PEG2	293.15	PME	30	1	ρ
PEG2	293.15	LJ-PME	30	1	ρ
PEG3	293.15	PME	30	1	ρ
PEG3	293.15	LJ-PME	30	1	ρ

Time per run for each value of attenuation parameter.²²