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A double exponential potential for van der Waals interaction

Van der Waals (vdw) interaction is an important force between atoms and molecules. Many potential functions have been proposed to model vdw interaction such as the Lennard-Jones (L-J) potential. To overcome certain drawbacks of existing function forms, this work proposes a double exponential (DE) po...

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Detalles Bibliográficos
Autores principales: Wu, Xiongwu, Brooks, Bernard R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6555761/
https://www.ncbi.nlm.nih.gov/pubmed/31186990
http://dx.doi.org/10.1063/1.5107505
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author Wu, Xiongwu
Brooks, Bernard R.
author_facet Wu, Xiongwu
Brooks, Bernard R.
author_sort Wu, Xiongwu
collection PubMed
description Van der Waals (vdw) interaction is an important force between atoms and molecules. Many potential functions have been proposed to model vdw interaction such as the Lennard-Jones (L-J) potential. To overcome certain drawbacks of existing function forms, this work proposes a double exponential (DE) potential that contains a repulsive exponential term and an attractive exponential term. This potential decays faster than the L-J potential and has a soft core. The DE potential is very flexible and its two exponential parameters can be adjusted continuously to mimic many potential functions. Combined with the isotropic periodic sum (IPS) method, the DE potential can efficiently and accurately describe non-bonded interactions and is convenient for alchemical free energy calculation.
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spelling pubmed-65557612019-06-11 A double exponential potential for van der Waals interaction Wu, Xiongwu Brooks, Bernard R. AIP Adv Regular Articles Van der Waals (vdw) interaction is an important force between atoms and molecules. Many potential functions have been proposed to model vdw interaction such as the Lennard-Jones (L-J) potential. To overcome certain drawbacks of existing function forms, this work proposes a double exponential (DE) potential that contains a repulsive exponential term and an attractive exponential term. This potential decays faster than the L-J potential and has a soft core. The DE potential is very flexible and its two exponential parameters can be adjusted continuously to mimic many potential functions. Combined with the isotropic periodic sum (IPS) method, the DE potential can efficiently and accurately describe non-bonded interactions and is convenient for alchemical free energy calculation. AIP Publishing LLC 2019-06-07 /pmc/articles/PMC6555761/ /pubmed/31186990 http://dx.doi.org/10.1063/1.5107505 Text en © 2019 Author(s). 2158-3226/2019/9(6)/065304/5/$0.00 All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Regular Articles
Wu, Xiongwu
Brooks, Bernard R.
A double exponential potential for van der Waals interaction
title A double exponential potential for van der Waals interaction
title_full A double exponential potential for van der Waals interaction
title_fullStr A double exponential potential for van der Waals interaction
title_full_unstemmed A double exponential potential for van der Waals interaction
title_short A double exponential potential for van der Waals interaction
title_sort double exponential potential for van der waals interaction
topic Regular Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6555761/
https://www.ncbi.nlm.nih.gov/pubmed/31186990
http://dx.doi.org/10.1063/1.5107505
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