| Title
A single sentence description.
|
Driver for the Lennard-Jones model truncated to have zero energy beyond the cutoff radius v001 |
|---|---|
| Description | This is a driver for the Lennard-Jones (LJ) 6-12 pair potential model, truncated to have zero energy above a specified cutoff radius. As a result the energy and its derivatives will be discontinuous at the cutoff radius. The driver reads in the cutoff radius and the LJ parameters energy (in eV) and sigma (in Angstrom). |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
The original Lennard-Jones (LJ) potential does not have a cutoff. Introducing a cutoff and truncating the potential will change its predictions. The LJ potential is appropriate for noble gas elements and other systems where van der Waals interactions are dominant. |
| Contributor |
Ellad B. Tadmor |
| Maintainer |
Ellad B. Tadmor |
| Implementer | Ellad B. Tadmor |
| Developer | John Lennard-Jones |
| Published on KIM | 2018 |
| How to Cite |
This Model Driver originally published in [1-3] is archived in OpenKIM [4-6]. [1] Jones JE. On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):441–62. doi:10.1098/rspa.1924.0081 [2] Jones JE. On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):463–77. doi:10.1098/rspa.1924.0082 [3] Lennard-Jones JE. On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1925;109(752):584–497. doi:10.1098/rspa.1925.0147 [4] Tadmor EB, Lennard-Jones J. Driver for the Lennard-Jones model truncated to have zero energy beyond the cutoff radius v001 . OpenKIM; 2018. doi:10.25950/58932793 [5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MD_132729421025_001 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| LJ_Truncated__MD_132729421025_001 |
| DOI |
10.25950/58932793 https://doi.org/10.25950/58932793 https://commons.datacite.org/doi.org/10.25950/58932793 |
| KIM Item Type | Model Driver |
| KIM API Version | 2.0 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Fortran |
| Previous Version | LJ_Truncated__MD_132729421025_000 |
| LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 |
| LJ_Truncated__MD_132729421025_001.txz | Tar+XZ | Linux and OS X archive |
| LJ_Truncated__MD_132729421025_001.zip | Zip | Windows archive |