A method of molecular modeling charge assignment

Abstract

The present application relates to a kind of molecular modeling charge assignment method, it is characterized in that, including the following steps: according to the model data of reading, judge atomic type and corresponding charge condition, judge and process one by one, if, then carry out charge assignment or replace, and continue to jump into the next model atomic information and continue to judge by comparison;If not, then directly jump into the next atomic information and judge by comparison;Each kind of atomic charge condition is respectively judged by comparison and replaced by traversal;Until all charge conditions are judged by comparison, judged and replaced by traversal are completed.The present application can be quickly set, replace, adjust or change model charge condition.The operating object of the present application is the element atomic information part file that needs to be charged.The present application can also be adapted to molecular or solid crystal atoms.

Description

Technical Field

[0001] This invention relates to molecular modeling, and more specifically to a method for assigning charge values ​​in molecular modeling. Background Technology

[0002] In molecular modeling, the charging of component atoms is a common process encountered in theoretical and experimental research, and it is widely used in simulation calculations in engineering and energy fields. Currently, for simple and localized cases, this can be done manually. However, manual methods almost cannot meet current requirements for convenience. Although methods for achieving charging and auxiliary software tools exist in the literature and in practice, none have been reported. General operating methods generally have certain limitations, unable to meet the needs of complex models such as multiple elements or elements of the same type having different charge values, and are also relatively complex to operate, requiring a deep understanding of programming, and are not convenient enough. This invention provides a fast method for multiple elements to have the same charge value, different charge values, or elements of the same type to have equal or unequal charge values.

[0003] While charge assignment can be done manually, it is impractical in most cases, especially with large datasets, where manual methods are hardly convenient. If the system contains numerous elements with tens of thousands, hundreds of thousands, millions, or even more atoms, manual operation is prone to errors, making it undesirable from an implementation standpoint and impractical in real-world applications. Summary of the Invention

[0004] The program code follows these approaches: Method 1, group assignment, which sets the values ​​of elements in a group according to the atomic set form of a single molecule and assigns values ​​sequentially by group. Method 2, individual assignment, which assigns values ​​one by one according to the atomic order. Method 3, identifier assignment, which assigns values ​​based on atomic symbols. Each of these three methods has specific characteristics and corresponds to different structure files. Method 1 has a clear structure, Method 2 is more efficient, and Method 3 is more accurate. The program implementation is not limited to these methods or combinations thereof. This invention aims to achieve model charging through programmatic assignment.

[0005] A method for assigning charge values ​​in molecular modeling, characterized by comprising the following steps:

[0006] Based on the read model data, determine the atom type and corresponding charge status, and process them one by one. Specifically, compare the atom type identifier of the charge value with the atom type identifier in the model to determine whether they match or not.

[0007] If the atom identifier matches the identifier that needs to be assigned the corresponding value, then charge it or replace it, and continue to the next model atom information for comparison and judgment;

[0008] If the atomic identification does not conform to the identification that needs to be assigned a corresponding value, directly jump to the next atomic information for comparison and judgment; each type of atomic charge condition is compared, judged and replaced respectively; until all the charge conditions are compared, judged and replaced.

[0009] After all the model atoms are compared and the assignment is completed, the model file after assignment is output; or the assignment and output are performed simultaneously to complete the program execution and end the process.

[0010] Compared with the prior art, the present application has the advantages that the model charge condition can be quickly set, replaced, adjusted or changed. BRIEF DESCRIPTION OF DRAWINGS

[0011] Figure 1 The execution flowchart of the present application is shown in the figure.

[0012] Figure 2 The program running flowchart of the present application is shown in the figure.

[0013] Figure 3 Specific execution of the present application Figure 1 ;

[0014] Figure 4 Specific execution of the present application Figure 2 ;

[0015] Figure 5 Specific execution of the present application Figure 3 ; DETAILED DESCRIPTION

[0016] The present application will be further described below in combination with the drawings and specific embodiments, but not as a limitation of the present application.

[0017] A molecular modeling charge assignment method, characterized in that it comprises the following steps:

[0018] According to the read model data, the atomic type and the corresponding charge condition are judged and processed one by one; specifically, the atomic species identification of the charge value is compared with the atomic species identification in the model to match or not match;

[0019] As shown in the figure, if the atomic identification conforms to the identification that needs to be assigned a corresponding value, the charge assignment or replacement is performed, and the next model atomic information is continued to jump in for comparison and judgment. Figure 4

[0020] As shown in the figure, if the atomic identification conforms to the identification that needs to be assigned a corresponding value, the charge assignment or replacement is performed, and the next model atomic information is continued to jump in for comparison and judgment. Figure 1 ​As shown, if the atomic identification does not conform to the identification requiring corresponding value assignment, directly jump to the next atomic information for comparison and judgment; each type of atomic charge condition is compared, judged and replaced respectively; until all charge conditions are compared, judged and replaced;

[0021] The specific process is shown in the attached Figure 5 flowchart. As shown, after all model atoms are compared and the assignment is completed, the assigned model file is output. Alternatively, the assignment and output are performed simultaneously, the program execution is completed, and the flow is ended. The example execution process adopts the latter mode. ​

[0022] Embodiment One

[0023] N,N-dimethylformamide molecule as an example (adjust the charge value according to the specific situation)

[0024]

[0025] Embodiment Two (adjust the charge value according to the specific situation)

[0026]

[0027] The above only describes the preferred embodiments of the present application, and does not limit the implementation and protection scope of the present application. Those skilled in the art should be able to realize that any equivalent replacement and obvious changes made according to the content of the present application should be included in the protection scope of the present application.​

Claims

1. A method of molecular modeling charge assignment, comprising: Comprising the following steps: According to the read model data, judge the atomic type and the corresponding charge condition, judge and process one by one, specifically, compare the atomic species identification of the charge value with the atomic species identification in the model, and match or not match; If the atomic identification matches the identification that needs to be assigned a corresponding value, the charge assignment or replacement is performed, and the next model atomic information is continued to jump in for comparison and judgment; If the atomic identification does not match the identification that needs to be assigned a corresponding value, directly jump into the next atomic information for comparison and judgment; each type of atomic charge condition is compared and judged and replaced respectively; until all the charge conditions are compared, judged and replaced; After comparing and completing the assignment of all model atoms, output the assigned model file; or take the way of assigning and outputting, complete the program execution, and end the process.

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