| Title
A single sentence description.
|
Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001 |
|---|---|
| Description | This is a driver for a smoothed Lennard-Jones (LJ) 6-12 pair potential. A quadratic function is added to the standard LJ potential so that the resulting potential function and its derivative are zero at the cutoff radius. The driver is written in Fortran 2003. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Nikhil Chandra Admal |
| Maintainer |
Nikhil Chandra Admal |
| Implementer | Nikhil Chandra Admal |
| 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] Admal NC, Lennard-Jones J. Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001. OpenKIM; 2018. doi:10.25950/597a8a47 [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_716364606252_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_Smoothed__MD_716364606252_001 |
| DOI |
10.25950/597a8a47 https://doi.org/10.25950/597a8a47 https://commons.datacite.org/doi.org/10.25950/597a8a47 |
| 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_Smoothed__MD_716364606252_000 |
| LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 |
| LJ_Smoothed__MD_716364606252_001.txz | Tar+XZ | Linux and OS X archive |
| LJ_Smoothed__MD_716364606252_001.zip | Zip | Windows archive |