An improved algorithm for molecular dynamics simulation of rigid molecules (Q1073532)
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scientific article; zbMATH DE number 3945228
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | An improved algorithm for molecular dynamics simulation of rigid molecules |
scientific article; zbMATH DE number 3945228 |
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An improved algorithm for molecular dynamics simulation of rigid molecules (English)
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1985
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A second-order differential equation is communicated which is explicit in the quaternion parameters and does not suffer from instability. After deriving the equation of motion the numerical performance of this algorithm is compared with those of other methods.
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rotation of rigid molecules
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molecular dynamics simulation
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quaternion parameters
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0.91001743
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0.8934575
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0.89284354
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0.8883907
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0.88824487
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0.8873319
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0.8870998
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0.8853913
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0.88105446
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