occ::mults::LennardJonesParams Struct Reference

Parameters for the Lennard-Jones 12-6 potential. More...

#include <short_range.h>

Public Attributes
double	epsilon
	Well depth (energy units)
double	sigma
	Zero-crossing distance (length units)

Detailed Description

Parameters for the Lennard-Jones 12-6 potential.

The Lennard-Jones potential is commonly used to model van der Waals interactions: V(r) = 4ε[(σ/r)^12 - (σ/r)^6]

Parameters

epsilon	Well depth (energy units). Typical values: 0.1-1.0 kcal/mol
sigma	Zero-crossing distance (length units). Typical values: 2.5-4.0 Å

Common parameterizations:

• Ar-Ar: ε = 0.238 kcal/mol, σ = 3.40 Å (OPLS)
• Ne-Ne: ε = 0.069 kcal/mol, σ = 2.78 Å (OPLS)
• Kr-Kr: ε = 0.317 kcal/mol, σ = 3.69 Å (OPLS)

References:

• Jorgensen et al., J. Am. Chem. Soc. 118, 11225 (1996)
• Jones, Proc. R. Soc. Lond. A 106, 463 (1924)

Member Data Documentation

epsilon

double occ::mults::LennardJonesParams::epsilon

Well depth (energy units)

sigma

double occ::mults::LennardJonesParams::sigma

Zero-crossing distance (length units)

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/short_range.h