| Title
A single sentence description.
|
Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003 |
|---|---|
| Description | This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only "like-like" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Ryan S. Elliott |
| Maintainer |
Ryan S. Elliott |
| Implementer | Ryan S. Elliott |
| 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] Elliott RS, Lennard-Jones J. Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. OpenKIM; 2018. doi:10.25950/ac258694 [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_414112407348_003 |
| 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__MD_414112407348_003 |
| DOI |
10.25950/ac258694 https://doi.org/10.25950/ac258694 https://commons.datacite.org/doi.org/10.25950/ac258694 |
| 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.
| 97.33% C++ 2.67% Shell |
| Previous Version | LJ__MD_414112407348_002 |
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 |
| LJ__MD_414112407348_003.txz | Tar+XZ | Linux and OS X archive |
| LJ__MD_414112407348_003.zip | Zip | Windows archive |