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A single sentence description.
Morse pair potential with sigmoidal smoothing at cutoff v002
Description This Model Driver implements a logistic function as the cutoff for the Morse pair potential. It takes five parameters: (1) the cutoff separation in angstroms, (2) the logistic Width, (3) the epsilon parameter in eV, (4) the C parameter in inverse angstroms, and (5) the equilibrium pair separation 'Rzero' in angstroms.
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
Implementer Ryan S. Elliott
Hao Xu
Developer John Lennard-Jones
Published on KIM 2019
How to Cite

This Model Driver originally published in [1] is archived in OpenKIM [2-4].

[1] 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

[2] Elliott RS, Xu H, Lennard-Jones J. Morse pair potential with sigmoidal smoothing at cutoff v002. OpenKIM; 2019. doi:10.25950/5ef5443c

[3] 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

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

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Funding Not available
Short KIM ID
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Extended KIM ID
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DOI 10.25950/5ef5443c
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.
100.00% C
Previous Version Morse_SigmoidalSmoothed__MD_199191711608_001

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