Molecular dynamics calculation method based on non-von Noemann architecture

The invention belongs to the field of artificial intelligence, and discloses a molecular dynamics calculation method based on a non-von Noemann architecture. The method comprises the following steps:firstly, selecting an atom as a reference atom, and constructing a local coordinate environment accor...

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Hauptverfasser: YE YAQIN, ZHOU QIAN, MO PINGHUI, LIU JIE, ZHOU XIAOFAN, SHI YUHUI
Format: Patent
Sprache:chi ; eng
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Zusammenfassung:The invention belongs to the field of artificial intelligence, and discloses a molecular dynamics calculation method based on a non-von Noemann architecture. The method comprises the following steps:firstly, selecting an atom as a reference atom, and constructing a local coordinate environment according to the initial position; converting the global coordinate of each atom in the truncation radius of the reference atom into a local coordinate in a local coordinate environment, and solving an input feature of the local coordinate to serve as all feature parameters of the reference atom; inputting all the characteristic parameters into a full-connection multilayer perceptron neural network framework, and fitting to obtain the stress of a reference atom; after stress of all the atoms is obtained in parallel, obtaining new positions of all the atoms according to the initial position, speed and stress of each atom; repeating the above steps, recording the position result of each time, andfinally integrating to obt