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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
AIP Publishing LLC
2019
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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. |
format | Online Article Text |
id | pubmed-6555761 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | AIP Publishing LLC |
record_format | MEDLINE/PubMed |
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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