Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations (Q996478)
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scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations |
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Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations (English)
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14 September 2007
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Simplifying approximations are necessary to estimate forces in molecular dynamics, and here, in this short note, instead of using a uniform correction on all forces to conserve the linear momentum, one applies a mass-weighted correction, which can be thought of as constraining the center of mass, therefore conservative forces. The proof of this result works via introducing a corrected potential energy function.
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molecular dynamics
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Ewald sum
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force field
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