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Lennard-Jones Fluid Reference Calculations

In this section, we provide sample configurations of Lennard-Jones atoms and report the internal energy and pair virial for those configurations. These sample configurations and reference calculations can be used to validate the energy and force routines for an existing or new molecular simulation code.

1. Sample Configurations of Lennard-Jones Atoms

Four sample configurations of Lennard-Jones atoms are available for download as a gzipped tarball archive. This archive contains five files: the four sample configuration files and one metadata file that explains the format of the sample configurations. These configurations should be converted to the configuration file format native to a user's simulation software.

2. Reference Calculations for the Internal Energy and Pair Virial

The following table contains calculations of the pair internal energy (Upair), the instantaneous pair virial (Wpair), and the appropriate tail correction to the internal energy (ULRC) for the four sample configurations in Section 1, where periodic boundary conditions [1,2] (also known as the minimum-image convention) were applied to all three Cartesian directions. The definition of these energetic terms are given below in Section 3. The reference calculations are for three truncation schemes: (1) potential truncation at a cutoff radius (rc) of 3σ (σ is the Lennard-Jones diameter), with long-range corrections (LRC), (2) potential truncation at rc=4σ, with long-range corrections, and (3) potential truncation at rc=3σ, with the linear-force shift applied at the cutoff radius (LFS). All sample energies and distances are given in appropriate Lennard-Jones reduced units, denoted by the superscript "*".

  LRC, rc*=3.0 LRC, rc*=4.0
LFS, rc*=3.0
Configuration Upair* Wpair* ULRC* Upair* Wpair* ULRC* Upair* Wpair* ULRC*
1 -4.3515E+03 -5.6867E+02 -1.9849E+02 -4.4675E+03 -1.2639E+03 -8.3769E+01 -3.8709E+03 3.1754E+02 0.0000E0
2 -6.9000E+02 -5.6846E+02 -2.4230E+01 -7.0460E+02 -6.5599E+02 -1.0226E+01 -6.2012E+02 -4.4533E+02 0.0000E0
3 -1.1467E+03 -1.1649E+03 -4.9622E+01 -1.1754E+03 -1.3371E+03 -2.0942E+01 -1.0210E+03 -9.3578E+02 0.0000E0
4 -1.6790E+01 -4.6249E+01 -5.4517E-01 -1.7060E+01 -4.7869E+01 -2.3008E-01 -1.5001E+01 -4.3096E+01 0.0000E0

3. Definitions

For the reference calculations given here, the following definitions are relevant:

A. The traditional Lennard-Jones Potential is given by:

Definition of the Lennard-Jones Potential

B. When the "Long-Range Correction" (LRC) is applied to the tail of the Lennard-Jones Potential, the actual potential in a molecular simulation is given by:

Definition of the truncated Lennard-Jones Potential

C. When the "Linear-Force Shift" is applied to the tail of the Lennard-Jones Potential, the actual potential in a molecular simulation is given by:
Definition of the Linear-Force Shifted Lennard-Jones Potential
D. The pair internal energy is given by the following equation, where V(r) is the simulated pair potential:

Definition of the pair internal energy for the Lennard-Jones Fluid.

E. The Long-Range correction to the Lennard-Jones potential, per particle, is given by [1,2]:

Definition of the internal energy long-range correction for the Lennard-Jones Fluid.

F. The instantaneous pair virial is given by:

Definition of the pair virial for the Lennard-Jones Fluid.

References

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1989).
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, San Diego, 2002), pp.37-38.