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- W2963896295 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." @default.
- W2963896295 created "2019-07-30" @default.
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- W2963896295 date "2019-06-01" @default.
- W2963896295 modified "2023-09-25" @default.
- W2963896295 title "A double exponential potential for van der Waals interaction" @default.
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- W2963896295 doi "https://doi.org/10.1063/1.5107505" @default.
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