A double exponential potential for van der Waals interaction.

Clicks: 336
ID: 51491
2019
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Abstract
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.
Reference Key
wu2019aaip Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Wu, Xiongwu;Brooks, Bernard R;
Journal aip advances
Year 2019
DOI
10.1063/1.5107505
URL
Keywords
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