5. Comparison of Published Parameters for the Water–SPC/E Lennard-Jones Model to the Original Source .

source	σ [Å]	ϵ [kJ/mol]	ϵ [K]
original SF	3.166	0.6502	78.20
original HP	3.1655578901998814	0.6501695808187480	78.1974266622128301
NIST	3.16555789	0.6501696178	78.19743111
GROMACS	3.16557	0.650194	78.2004
OPENMM	3.1657195050398818	0.6497752	78.14999
LAMMPS	3.166	0.6498	78.15

^aUnderline indicates the last decimal place of agreement. σ is typically given in nm or Å and is trivially converted. ϵ is shown under both common conversion methods, with Kelvin (K) and kJ/mol units, which requires Boltzmann’s and Avogadro’s constant, for which we have used 1.380649 x 10^-23 J/K and 6.02214076 x 10²³ respectively.

^bSignificant figures (SF) rounding to 4 places converted from Berendsen et al.

^cHigh precision (HP) value converted from Berendsen et al.

^dUnits in which the source provides.