Method and device for optimizing force field and non-key parameters thereof, design method and device

A key parameter and parameter technology, which is applied in the field of optimizing force field and its non-key parameters, can solve the problem that the accuracy of force field parameters needs to be improved, and achieve the effect of improving description accuracy and accuracy

Pending Publication Date: 2022-04-12
SHENZHEN JINGTAI TECH CO LTD
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0003] However, the applicant found that the accuracy of the force f

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  • Method and device for optimizing force field and non-key parameters thereof, design method and device
  • Method and device for optimizing force field and non-key parameters thereof, design method and device
  • Method and device for optimizing force field and non-key parameters thereof, design method and device

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Embodiment Construction

[0039] Embodiments of the present application will be described in more detail below with reference to the accompanying drawings. Although embodiments of the present application are shown in the drawings, it should be understood that the present application may be embodied in various forms and should not be limited by the embodiments set forth herein. Rather, these embodiments are provided so that this application will be thorough and complete, and will fully convey the scope of this application to those skilled in the art.

[0040] The terminology used in this application is for the purpose of describing particular embodiments only, and is not intended to limit the application. The terms "comprising", "comprising", etc. used herein indicate the presence of features, steps, operations and / or components, but do not exclude the presence or addition of one or more other features, steps, operations or components.

[0041] All terms (including technical and scientific terms) used ...

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Abstract

The invention relates to a method and device for optimizing a force field and non-key parameters of the force field, and a design method and device. The non-key parameter method for optimizing the force field comprises the following steps: obtaining M clusters; determining quantized intermolecular interaction energy of respective multimers of at least a part of clusters in the M clusters; for each cluster in the M clusters, fitting the electrostatic potential of the central molecule of the cluster based on the background charge of the cluster to obtain the atomic charge of each atom in the central molecule, and then obtaining the charge parameter of the force field based on the atomic charge of each atom in the central molecule of the M clusters; and based on the quantitative intermolecular action energy of the polymer of each cluster, taking the atomic charge of each atom in the central molecule as the initial charge of each atom in the molecule in the polymer, fixing the bonding parameter and the initial charge to be unchanged, and fitting to obtain the Van der Waals parameter of the molecule. According to the invention, the description accuracy of the force field parameters on the polarization effect can be improved.

Description

technical field [0001] The present application relates to the technical field of computer simulation, in particular to a method, device, design method and device for optimizing a force field and its non-key parameters. Background technique [0002] With the rapid development of computer technology and artificial intelligence technology, computer simulation technology has been applied to more and more scenarios, such as material design, drug design, etc. [0003] However, the applicant found that the accuracy of the force field parameters obtained by related technologies needs to be improved. Contents of the invention [0004] In order to solve or partially solve the problems in related technologies, the present application provides a method, device, design method and device for optimizing force field and its non-key parameters, which can effectively improve the accuracy of obtained force field parameters. [0005] The first aspect of the present application provides a met...

Claims

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Application Information

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IPC IPC(8): G16C10/00G16C20/50G16C20/70G16C60/00
Inventor 周云飞方栋孙广旭杨明俊
Owner SHENZHEN JINGTAI TECH CO LTD
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