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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 002 fixes the unit conversion for the cutoffs and sigma values.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
Published on KIM 2018
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Funding Not available
Short KIM ID
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Extended KIM ID
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Citable Link https://openkim.org/cite/MD_414112407348_002
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_001

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