A Method of Improving the Efficiency of Molecular Dynamics Batch Modeling Based on Shell Language

A technology of molecular dynamics and language, applied in chemical informatics programming language, informatics, computational theoretical chemistry, etc., can solve problems such as time-consuming, labor-prone, error-prone, and heavy workload, so as to reduce work intensity and avoid artificial The effect of operating errors and improving the efficiency of batch modeling

Active Publication Date: 2021-03-16
JIANGSU UNIV OF TECH
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Problems solved by technology

Establishing a geometric model of a cuboid nanowire requires three geometric dimensions: length, width, and height. If each geometric model is manually operated, it is necessary to continuously copy the basic model, open the model, and modify the three-dimensional dimensions in the model. The workload is huge. Time-consuming and error-prone

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  • A Method of Improving the Efficiency of Molecular Dynamics Batch Modeling Based on Shell Language

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Embodiment Construction

[0018] The present invention will be further described below in conjunction with the given drawings and specific examples of the present invention. It should be understood that these embodiments are only used to illustrate the present invention and not to limit the scope of the present invention. Based on the embodiments of the present invention, those of ordinary skill in the art will All other examples obtained without creative work. All belong to the protection scope of the present invention.

[0019] In the specific implementation, combined with the attached figure 1 As shown, step 1, establish the basic model of molecular dynamics calculation:

[0020] The basic geometric model established is a cuboid nanowire with a three-dimensional size of 10a*2a*3a, where a is the lattice constant of the material, which is described by the LAMMPS programming language as

[0021] region nanowire block 0 10 0 2 0 3

[0022] The geometric model is stored in the setting file in.nanowir...

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Abstract

The present invention relates to an improvement of a modeling method, specifically a method for improving molecular dynamics batch modeling efficiency based on Shell language, comprising the following steps: step 1, establishing a basic molecular dynamics calculation model; step 2, modifying the basic The main parameters in the model are undetermined parameters, and the basic model is modified as an undetermined model; Step 3, copy the undetermined model through the Shell language and rename it to obtain the target model containing undetermined parameters; Step 4, set the undetermined parameters as the target parameters through the Shell language to obtain the target Model; Step 5. Control batch generation of target models through the Shell language loop, which not only greatly improves the efficiency of batch modeling, reduces the work intensity of researchers, but also avoids the possibility of human error.

Description

technical field [0001] The invention relates to an improvement of a modeling method, in particular to a method for improving the batch modeling efficiency of molecular dynamics based on Shell language. Background technique [0002] Molecular dynamics method is a computer simulation experimental method and an important tool for the study of nanomaterials science. This technology can not only obtain the motion trajectories of atoms, but also observe various microscopic details in the deformation process of materials, which is a powerful supplement to theoretical analysis and experimental testing. The extensive application of molecular dynamics simulation methods is of great significance for promoting the development of nanomaterials science. [0003] After the material enters the nanoscale, it exhibits different physical and chemical properties from the macroscale material. One of the effects is the size effect, which means that the properties of nanomaterials are related to ...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00G16C20/90
Inventor 杨亮
Owner JIANGSU UNIV OF TECH
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