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LJ__MD_414112407348_003

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.
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Jones JE (1924) 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 106(738):441–462. doi:10.1098/rspa.1924.0081

Jones JE (1924) 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 106(738):463–477. doi:10.1098/rspa.1924.0082

Lennard-Jones JE (1925) On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences 109(752):584–497. doi:10.1098/rspa.1925.0147

Item Citation Click here to download a citation in BibTeX format.
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://search.datacite.org/works/10.25950/ac258694
KIM Item TypeModel Driver
KIM API Version2.0
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



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