Nonlinear resonance artifacts in molecular dynamics simulations (Q1387887)
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scientific article; zbMATH DE number 1160734
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Nonlinear resonance artifacts in molecular dynamics simulations |
scientific article; zbMATH DE number 1160734 |
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Nonlinear resonance artifacts in molecular dynamics simulations (English)
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3 August 1998
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The paper concerns with the equations of motion used in the molecular dynamics systems. The phenomena of the spurious resonance induced by time integrators are discussed. To remove the artifacts, implicit symplectic schemes with favorable time step limitations are suggested. Illustrative numerical experiments with the two-atoms systems described by the Morse and Lennard-Jones potentials as well as with 22 atoms peptide system are presented.
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equation of motion
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molecular dynamics
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time integrators
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spurious resonance
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implicit symplectic schemes
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numerical experiments
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