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A single sentence description.
Efficient KIM model driver for the multi-species Lennard-Jones model with truncated or shifted cutoff
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 001 fixes a bug where the global cutoff value could, in some cases, be set to a value that is smaller than the cutoff for some individual LJ interactions.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Ryan
Maintainer Ryan
Creator Ryan S. Elliott
Publication Year 2015
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
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.
Citable Link https://openkim.org/cite/MD_414112407348_001
KIM Item TypeModel Driver
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
93.93% C++
6.07% Shell
Previous Version LennardJones612__MD_414112407348_000


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