Optimal reduced dimensional representation of classical molecular dynamics

Bijoy K. Dey; H. Rabitz; Attila Askar

doi:10.1063/1.1599349

Optimal reduced dimensional representation of classical molecular dynamics

Bijoy K. Dey
, H. Rabitz
, Attila Askar

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.

Original language	English (US)
Pages (from-to)	5379-5387
Number of pages	9
Journal	Journal of Chemical Physics
Volume	119
Issue number	11
DOIs	https://doi.org/10.1063/1.1599349
State	Published - Sep 15 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1599349

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title = "Optimal reduced dimensional representation of classical molecular dynamics",

abstract = "An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.",

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AU - Dey, Bijoy K.

AU - Rabitz, H.

AU - Askar, Attila

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N2 - An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.

AB - An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.

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U2 - 10.1063/1.1599349

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SP - 5379

EP - 5387

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

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Optimal reduced dimensional representation of classical molecular dynamics

Abstract

All Science Journal Classification (ASJC) codes

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