. Author manuscript; available in PMC: 2022 Jan 11.

Published in final edited form as: J Comput Aided Mol Des. 2020 Feb 14;34(5):471–483. doi: 10.1007/s10822-020-00285-2

Table 1.

Designation of solvent systems.

Abbreviation	Name	Number of Molecules/Ions in Solvent
		Water	Octanol	K⁺	Cl⁻

wat	pure water	1000	0	0	0
isa_wat	ionic strength adjusted water 0.15 M KCl	1000	0	3	3
ocoh	pure octanol	0	356	0	0
wso	water-saturated octanol	132	356	0	0
gas	gas phase	0	0	0	0