Reaction force field optimization method and device, readable storage medium and terminal equipment
By dividing the molecular dynamics analysis process into two stages, and using molecular dynamics analysis tools and machine learning frameworks to optimize the reaction force field parameters, the inefficiency of existing technologies is solved, and more efficient reaction force field optimization is achieved.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- CONTEMPORARY AMPEREX TECHNOLOGY CO LTD
- Filing Date
- 2023-03-28
- Publication Date
- 2026-06-26
AI Technical Summary
Existing reactive force field optimization methods are inefficient and involve complex and cumbersome processes.
The molecular dynamics analysis process is divided into two stages: the first stage fixes the reaction force field parameters, and the second stage optimizes the reaction force field parameters. Molecular dynamics analysis tools and machine learning frameworks are used for calculation, simplifying the nearest neighbor table construction process and improving optimization efficiency.
It effectively simplifies the processing procedure and improves the efficiency of reactive force field optimization.
Smart Images
Figure CN116312894B_ABST
Abstract
Description
Technical Field
[0001] This application belongs to the field of molecular dynamics simulation technology, and in particular relates to a method, apparatus, computer-readable storage medium and terminal device for optimizing reaction force fields. Background Technology
[0002] Molecular dynamics is a method for computationally simulating the evolution of molecular configurations based on force fields. Specifically, this method uses the current atomic and molecular configuration to query the force field for force information, thereby determining the new configuration of atoms and molecules at subsequent times. There are many types of force fields. General force fields do not contain electronic information and cannot be used to calculate or simulate reactions. Reaction force fields, however, are a special type of force field that incorporates electronic information, allowing for the calculation and simulation of reactions.
[0003] To obtain more accurate simulation results, the reaction force field needs to be optimized to approximate the real situation as closely as possible. However, existing reaction force field optimization methods often involve a large number of complex and tedious processing steps, resulting in relatively low efficiency. Summary of the Invention
[0004] In view of this, embodiments of this application provide a method, apparatus, computer-readable storage medium, and terminal device for optimizing reaction force fields, in order to solve the problem of low efficiency in existing reaction force field optimization methods.
[0005] A first aspect of this application provides a reactive force field optimization method, which may include:
[0006] Acquire atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters; wherein, the first reaction force field parameters are numerically fixed reaction force field parameters, and the second reaction force field parameters are numerically optimized reaction force field parameters;
[0007] Calculate intermediate physical property parameters based on atomic and molecular configuration information and first reaction force field parameters;
[0008] The physical property parameters are calculated and output based on the intermediate values of the physical property parameters and the second reaction force field parameters.
[0009] The parameters of the second reaction force field are optimized based on the output results of the physical property parameters to obtain the optimized parameters of the second reaction force field.
[0010] In one specific implementation of the first aspect, calculating intermediate quantities of physical property parameters based on atomic and molecular configuration information and first reaction force field parameters may include:
[0011] Molecular dynamics calculations were performed on the atomic and molecular configuration information and the first reaction force field parameters to obtain intermediate physical property parameters.
[0012] In one specific implementation of the first aspect, the calculation of the physical property parameter output result based on the intermediate quantity of the physical property parameter and the second reaction force field parameter may include:
[0013] Molecular dynamics calculations were performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters.
[0014] In one specific implementation of the first aspect, molecular dynamics calculations are performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the physical property parameter output results, which may include:
[0015] Molecular dynamics calculations were performed on the intermediate physical property parameters and the second reaction force field parameters under the ACKS2 reaction force field to obtain the physical property parameter output results.
[0016] In one specific implementation of the first aspect, molecular dynamics calculations are performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the physical property parameter output results, which may include:
[0017] Molecular dynamics calculations were performed on the intermediate and second reaction field parameters of the physical property under the ReaxFF reactive force field to obtain the output results of the physical property parameters.
[0018] In one specific implementation of the first aspect, the second reaction force field parameters are optimized based on the output results of the physical property parameters to obtain optimized second reaction force field parameters, which may include:
[0019] Obtain the expected results of physical property parameters corresponding to atomic and molecular configuration information;
[0020] The error in the result is calculated based on the output and expected results of the physical property parameters.
[0021] The second reaction force field parameters are optimized based on the result error to obtain the optimized second reaction force field parameters.
[0022] In one specific implementation of the first aspect, the first reactive force field parameter may include at least one of the following: a first general parameter, a first single-atom parameter, first interatomic bonding information, and first interatomic non-bonding information;
[0023] The second reaction force field parameter may include at least one of the following: a second general parameter, a second single-atom parameter, second inter-diatom bonding information, second inter-diatom non-bonding information, a three-body line angle parameter, a four-body dihedral angle parameter, and a three-body hydrogen bond parameter.
[0024] In one specific implementation of the first aspect, the physical property parameters may include at least one of the following: energy, force, and effective charge of atoms.
[0025] A second aspect of this application provides a reactive force field optimization device, which may include:
[0026] The parameter acquisition module is used to acquire atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters; wherein, the first reaction force field parameters are reaction force field parameters with fixed values, and the second reaction force field parameters are reaction force field parameters whose values are to be optimized;
[0027] The first calculation module is used to calculate intermediate quantities of physical property parameters based on atomic and molecular configuration information and first reaction force field parameters.
[0028] The second calculation module is used to calculate the physical property parameter output results based on the intermediate quantities of the physical property parameters and the second reaction force field parameters.
[0029] The parameter optimization module is used to optimize the second reaction force field parameters based on the output results of the physical property parameters, so as to obtain the optimized second reaction force field parameters.
[0030] In one specific implementation of the second aspect, the first calculation module can be specifically used for:
[0031] Molecular dynamics calculations were performed on the atomic and molecular configuration information and the first reaction force field parameters to obtain intermediate physical property parameters.
[0032] In one specific implementation of the second aspect, the second calculation module can be specifically used for:
[0033] Molecular dynamics calculations were performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters.
[0034] In one specific implementation of the second aspect, the second computing module may include:
[0035] The first force field calculation unit is used to perform molecular dynamics calculations on intermediate physical property parameters and second reaction force field parameters under the ACKS2 reaction force field, and obtain the physical property parameter output results.
[0036] In one specific implementation of the second aspect, the second computing module may include:
[0037] The second force field calculation unit is used to perform molecular dynamics calculations on intermediate quantities of physical property parameters and second reaction force field parameters under the ReaxFF reaction force field, and obtain the output results of physical property parameters.
[0038] In one specific implementation of the second aspect, the parameter optimization module can be used to: obtain the expected results of the physical property parameters corresponding to the atomic and molecular configuration information; calculate the result error based on the output results of the physical property parameters and the expected results of the physical property parameters; and optimize the second reaction force field parameters based on the result error to obtain the optimized second reaction force field parameters.
[0039] In one specific implementation of the second aspect, the first reactive force field parameter may include at least one of the following: a first general parameter, a first single-atom parameter, first interatomic bonding information, and first interatomic non-bonding information;
[0040] The second reaction force field parameter may include at least one of the following: a second general parameter, a second single-atom parameter, second inter-diatom bonding information, second inter-diatom non-bonding information, a three-body line angle parameter, a four-body dihedral angle parameter, and a three-body hydrogen bond parameter.
[0041] In one specific implementation of the second aspect, the physical property parameters may include at least one of the following: energy, force, and effective charge of atoms.
[0042] A third aspect of this application provides a computer-readable storage medium storing a computer program that, when executed by a processor, implements the steps of any of the above-described reactive force field optimization methods.
[0043] A fourth aspect of this application provides a terminal device including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the steps of any of the above-described reactive force field optimization methods.
[0044] The fifth aspect of this application provides a computer program product that, when run on a terminal device, causes the terminal device to execute the steps of any of the above-described reactive force field optimization methods.
[0045] The beneficial effects of this application embodiment compared with the prior art are as follows: This application embodiment divides the entire molecular dynamics analysis process into two stages. The first half of the stage is to calculate the intermediate quantities of physical property parameters based on atomic and molecular configuration information and a portion of reaction force field parameters. The second half of the stage is to calculate the output results of physical property parameters based on the intermediate quantities of physical property parameters and another portion of reaction force field parameters. The values of the reaction force field parameters involved in the first half of the stage are fixed and no longer optimized. Only the reaction force field parameters involved in the second half of the stage are optimized, which effectively simplifies the overall processing and improves the optimization efficiency. Attached Figure Description
[0046] To more clearly illustrate the technical solutions in the embodiments of this application, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.
[0047] Figure 1 This is a flowchart of one embodiment of a reactive force field optimization method in this application.
[0048] Figure 2 This is a schematic diagram of a specific method for dividing reactive force field parameters;
[0049] Figure 3 This is a schematic diagram of the architecture of a reactive force field optimization method in an embodiment of this application;
[0050] Figure 4 This is a structural diagram of one embodiment of a reactive force field optimization device according to the present application.
[0051] Figure 5 This is a schematic block diagram of a terminal device in an embodiment of this application. Detailed Implementation
[0052] To make the inventive objectives, features, and advantages of this application more apparent and understandable, the technical solutions in the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the embodiments described below are only some embodiments of this application, and not all embodiments. Based on the embodiments in this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application.
[0053] It should be understood that, when used in this specification and the appended claims, the term "comprising" indicates the presence of the described features, integrals, steps, operations, elements and / or components, but does not exclude the presence or addition of one or more other features, integrals, steps, operations, elements, components and / or collections thereof.
[0054] It should also be understood that the terminology used in this specification is for the purpose of describing particular embodiments only and is not intended to limit the scope of the application. As used in this specification and the appended claims, the singular forms “a,” “an,” and “the” are intended to include the plural forms unless the context clearly indicates otherwise.
[0055] It should also be further understood that the term “and / or” as used in this application specification and the appended claims means any combination of one or more of the associated listed items and all possible combinations, and includes such combinations.
[0056] As used in this specification and the appended claims, the term "if" may be interpreted, depending on the context, as "when," "once," "in response to determination," or "in response to detection." Similarly, the phrases "if determined" or "if [described condition or event] is detected" may be interpreted, depending on the context, as "once determined," "in response to determination," "once [described condition or event] is detected," or "in response to detection of [described condition or event]."
[0057] Furthermore, in the description of this application, the terms "first," "second," "third," etc., are used only to distinguish descriptions and should not be construed as indicating or implying relative importance.
[0058] To address the issue of low efficiency in existing reaction force field optimization methods, this application proposes a method that divides the entire molecular dynamics analysis process into two stages. The first stage involves calculating intermediate physical property parameters based on atomic and molecular configuration information and a portion of the reaction force field parameters. The second stage involves calculating the physical property parameter output based on the intermediate physical property parameters and another portion of the reaction force field parameters. The values of the reaction force field parameters involved in the first stage are fixed and are not optimized further. Only the reaction force field parameters involved in the second stage are optimized, thereby effectively simplifying the overall processing and improving optimization efficiency.
[0059] Please see Figure 1 One embodiment of a reactive force field optimization method in this application may include:
[0060] Step S101: Obtain atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters.
[0061] The atomic and molecular configuration information includes the initial position of each atom, that is, the position at the beginning of the molecular dynamics simulation. This initial position is used as the starting point for the subsequent configuration evolution of molecular dynamics, and finally at least one physical property parameter such as energy, force and effective charge of the atom is derived.
[0062] The reactive force field parameters may include, but are not limited to, one or more of the following: General parameters, Atom parameters, Bond information between diatomic atoms, Off-diagonal information between diatomic atoms, Angle parameters, Torsion parameters, and H-bond parameters.
[0063] These reactive force field parameters can be divided into two categories according to the actual situation. One category participates in the calculation process of intermediate physical property parameters, and its value is fixed and will not be optimized. This category is recorded as the first reactive force field parameter. The other category does not participate in the calculation process of intermediate physical property parameters, and its value needs to be optimized. This category is recorded as the second reactive force field parameter.
[0064] For the four types of reactive force field parameters—general parameters, single-atom parameters, interatomic bonding information, and interatomic non-bonding information—a portion of each type participates in the calculation of intermediate physical property parameters. These are respectively denoted as the first general parameter, the first single-atom parameter, the first interatomic bonding information, and the first interatomic non-bonding information. The remaining portions do not participate in the calculation of intermediate physical property parameters and are respectively denoted as the second general parameter, the second single-atom parameter, the second interatomic bonding information, and the second interatomic non-bonding information. However, for the three types of reactive force field parameters—three-body line angle parameters, four-body dihedral angle parameters, and three-body hydrogen bond parameters—none participate in the calculation of intermediate physical property parameters.
[0065] The first reaction force field parameter may include at least one of the following: a first general parameter, a first single-atom parameter, first inter-diatom bonding information, and first inter-diatom non-bonding information; the second reaction force field parameter may include at least one of the following: a second general parameter, a second single-atom parameter, second inter-diatom bonding information, second inter-diatom non-bonding information, a three-body line angle parameter, a four-body dihedral angle parameter, and a three-body hydrogen bond parameter.
[0066] Figure 2 A specific method for classifying reaction force field parameters is shown in the figure. The first general parameter, the first single-atom parameter, the first inter-diatom bonding information, and the first inter-diatom non-bonding information are classified as the first reaction force field parameters. The second general parameter, the second single-atom parameter, the second inter-diatom bonding information, the second inter-diatom non-bonding information, the three-body line angle parameter, the four-body dihedral angle parameter, and the three-body hydrogen bond parameter are classified as the second reaction force field parameters.
[0067] It should be noted that the above method of dividing the reactive force field parameters is only an example. In practical applications, the reactive force field parameters can be divided in other ways according to the specific situation. This application does not limit this in any specific way.
[0068] Step S102: Calculate intermediate quantities of physical property parameters based on atomic and molecular configuration information and first reaction force field parameters.
[0069] Step S102 is the first half of the molecular dynamics analysis process, where molecular dynamics calculations are performed on the atomic and molecular configuration information and the first reaction force field parameters to obtain intermediate physical property parameters. This stage includes the construction of the nearest neighbor list. Since the construction of the nearest neighbor list involves fairly complex data structures and low-level computer technology, directly using a reimplementation approach (i.e., implementing this process with Python code) would require tedious coding work and could easily introduce additional errors (solely due to code reimplementation) during the reimplementation process.
[0070] In one specific implementation of this application, the first half of the calculation process can be completed by calling a preset molecular dynamics analysis tool instead of overloading the first half of the process. The molecular dynamics analysis tool can construct a nearest neighbor table based on the atomic and molecular configuration information and the first reaction force field parameters, and calculate intermediate quantities of physical property parameters based on the atomic and molecular configuration information, the first reaction force field parameters, and the nearest neighbor table.
[0071] The specific molecular dynamics analysis tool to be used can be set according to the actual situation, and this application does not impose specific limitations on this.
[0072] By calling molecular dynamics analysis tools in the first half of the process, the code reloading of tedious processes such as nearest neighbor table construction is avoided, greatly simplifying the workload of code reloading and effectively reducing the introduction of unnecessary errors.
[0073] Step S103: Calculate the physical property parameters and output the results based on the intermediate physical property parameters and the second reaction force field parameters.
[0074] Step S103 is the latter half of the molecular dynamics analysis process, where molecular dynamics calculations are performed on intermediate physical property parameters and the second reaction force field parameters to obtain the physical property parameter output results. The cumbersome nearest neighbor table construction process is no longer involved in this stage. To naturally embed the process of optimizing the reaction force field parameters into the machine learning framework, in one specific implementation of this application, the calculation process of the latter half can be overloaded based on a preset machine learning framework and encapsulated as a calculation module, denoted as the molecular dynamics overload module.
[0075] The specific machine learning framework used can be set according to the actual situation. For example, it can include, but is not limited to, any machine learning framework such as JAX and NumPy. This application embodiment does not make a specific limitation in this regard. Considering that JAX has the characteristics of just-in-time compilation, automatic parallelization, automatic vectorization, and automatic differentiation, the JAX framework can be preferred.
[0076] After calculating the intermediate values of the physical property parameters, the molecular dynamics overload module can be called to process the intermediate values of the physical property parameters and the second reaction force field parameters, thereby obtaining the output results of the physical property parameters.
[0077] By calling the molecular dynamics overload module in the latter half of the process, it is easier to optimize the reaction force field parameters within a machine learning framework, which greatly improves the optimization efficiency.
[0078] Taking energy as an example of a physical property parameter, a portion of it is lone pair energy, which is calculated using the following formula:
[0079]
[0080] Where i is the atom label, p lp2,i For the second reaction force field parameters, E is an intermediate quantity of physical property parameters. lp This outputs the physical property parameters.
[0081] Intermediate physical property parameters can be calculated by molecular dynamics analysis tools based on atomic and molecular configuration information and the first reaction force field parameters. The molecular dynamics overload module can directly read in the intermediate physical property parameters output by the molecular dynamics analysis tools, and then calculate the physical property parameter output results based on the intermediate physical property parameters and the second reaction force field parameters.
[0082] Step S104: Optimize the second reaction force field parameters based on the output results of the physical property parameters to obtain the optimized second reaction force field parameters.
[0083] In one specific implementation of this application, the expected results of physical property parameters corresponding to atomic and molecular configuration information can be obtained, the result error can be calculated based on the output results of physical property parameters and the expected results of physical property parameters, and the second reaction force field parameters can be optimized based on the result error to obtain the optimized second reaction force field parameters.
[0084] During the optimization process, any machine learning optimization method can be used according to the actual situation, including but not limited to LBFGS (limited Broy-den–Fletcher–Goldfarb–Shanno) and SLSQP (Sequential Least Squares Programming). This application embodiment does not specifically limit this.
[0085] Figure 3 The figure shows a schematic diagram of the architecture of a reaction force field optimization method in an embodiment of this application. As shown in the figure, in the first half of the stage, atomic and molecular configuration information and the first reaction force field parameters can be input into a molecular dynamics analysis tool. After calculation, the molecular dynamics analysis tool outputs intermediate physical property parameters. In the second half of the stage, the intermediate physical property parameters and the second reaction force field parameters can be input into a molecular dynamics reloading module. After calculation, the molecular dynamics reloading module outputs the physical property parameters. Based on the result error between the physical property parameter output result and the expected physical property parameter result, the second reaction force field parameters can be optimized to obtain the optimized second reaction force field parameters.
[0086] In this process, the first half, by calling molecular dynamics analysis tools, avoids the tedious code reloading process of constructing nearest neighbor tables, greatly simplifying the workload of code reloading and effectively reducing unnecessary error introduction. The second half, by calling the molecular dynamics reloading module, facilitates the optimization of reaction force field parameters within a machine learning framework, significantly improving optimization efficiency.
[0087] The reactive force field optimization method provided in this application embodiment can be applied to ACKS2 (Atom-Condensed Kohn-Sham density functional theory method approximated to the 2nd order) reactive force field, ReaxFF (Reactive Force Field) reactive force field, or any other reactive force field.
[0088] When applied to the ACKS2 reaction field, the molecular dynamics analysis tool can be configured to support the ACKS2 reaction field, calculating intermediate physical property parameters based on atomic and molecular configuration information and the first reaction field parameters. Correspondingly, the molecular dynamics overload module includes a first overload unit, which is a computational unit obtained by overloading the molecular dynamics calculation process under the ACKS2 reaction field. The first overload unit can perform molecular dynamics calculations on the intermediate physical property parameters and the second reaction field parameters under the ACKS2 reaction field, obtaining the physical property parameter output results.
[0089] When applied to the ReaxFF reaction field, the molecular dynamics analysis tool can be configured to support the ReaxFF reaction field, calculating intermediate physical property parameters based on atomic and molecular configuration information and the first reaction field parameters. Correspondingly, the molecular dynamics overload module includes a second overload unit, which is a computational unit obtained by overloading the molecular dynamics calculation process under the ReaxFF reaction field. This second overload unit can perform molecular dynamics calculations on the intermediate physical property parameters and the second reaction field parameters under the ReaxFF reaction field, obtaining the physical property parameter output results.
[0090] Since the ACKS2 reactive force field directly corresponds to density functional theory in form, it can solve the problem of global metallization of electron transport in traditional reactive force fields, resulting in more reliable calculated effective atomic charges, which is of great significance for the simulation of electrochemical systems. Furthermore, the ACKS2 reactive force field also provides the effective potential value at each atomic position, which is particularly important for the simulation of battery interface systems. Therefore, the reactive force field optimization method provided in the embodiments of this application can be preferably applied to the ACKS2 reactive force field for molecular dynamics analysis.
[0091] It should be understood that the sequence number of each step in the above embodiments does not imply the order of execution. The execution order of each process should be determined by its function and internal logic, and should not constitute any limitation on the implementation process of the embodiments of this application.
[0092] Corresponding to the reaction force field optimization method described in the above embodiments, Figure 4 This diagram illustrates a structural diagram of an embodiment of a reactive force field optimization device provided in this application.
[0093] In this embodiment, a reactive force field optimization device may include:
[0094] The parameter acquisition module 401 is used to acquire atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters; wherein, the first reaction force field parameters are reaction force field parameters with fixed values, and the second reaction force field parameters are reaction force field parameters whose values are to be optimized.
[0095] The first calculation module 402 is used to calculate intermediate quantities of physical property parameters based on atomic and molecular configuration information and first reaction force field parameters.
[0096] The second calculation module 403 is used to calculate the physical property parameter output results based on the intermediate quantity of the physical property parameter and the second reaction force field parameter.
[0097] The parameter optimization module 404 is used to optimize the second reaction force field parameters based on the output results of the physical property parameters, so as to obtain the optimized second reaction force field parameters.
[0098] In one specific implementation of this application embodiment, the first calculation module may be specifically used for:
[0099] Molecular dynamics calculations were performed on the atomic and molecular configuration information and the first reaction force field parameters to obtain intermediate physical property parameters.
[0100] In one specific implementation of this application embodiment, the second calculation module may be specifically used for:
[0101] Molecular dynamics calculations were performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters.
[0102] In one specific implementation of this application embodiment, the second calculation module may include:
[0103] The first force field calculation unit is used to perform molecular dynamics calculations on intermediate physical property parameters and second reaction force field parameters under the ACKS2 reaction force field, and obtain the physical property parameter output results.
[0104] In one specific implementation of this application embodiment, the second calculation module may include:
[0105] The second force field calculation unit is used to perform molecular dynamics calculations on intermediate quantities of physical property parameters and second reaction force field parameters under the ReaxFF reaction force field, and obtain the output results of physical property parameters.
[0106] In one specific implementation of this application, the parameter optimization module can be specifically used to: obtain the expected results of physical property parameters corresponding to the atomic and molecular configuration information; calculate the result error based on the output results of physical property parameters and the expected results of physical property parameters; and optimize the second reaction force field parameters based on the result error to obtain the optimized second reaction force field parameters.
[0107] In one specific implementation of this application, the first reactive force field parameter may include at least one of the following: a first general parameter, a first single-atom parameter, first interatomic bonding information, and first interatomic non-bonding information;
[0108] The second reaction force field parameter may include at least one of the following: a second general parameter, a second single-atom parameter, second inter-diatom bonding information, second inter-diatom non-bonding information, a three-body line angle parameter, a four-body dihedral angle parameter, and a three-body hydrogen bond parameter.
[0109] In one specific implementation of this application, the physical property parameters may include at least one of the following: energy, force, and effective atomic charge.
[0110] Those skilled in the art will clearly understand that, for the sake of convenience and brevity, the specific working processes of the devices, modules, and units described above can be referred to the corresponding processes in the foregoing method embodiments, and will not be repeated here.
[0111] In the above embodiments, the descriptions of each embodiment have different focuses. For parts that are not described in detail or recorded in a certain embodiment, please refer to the relevant descriptions of other embodiments.
[0112] Figure 5 A schematic block diagram of a terminal device provided in an embodiment of this application is shown. For ease of explanation, only the parts related to the embodiment of this application are shown.
[0113] like Figure 5 As shown, the terminal device 5 in this embodiment includes: a processor 50, a memory 51, and a computer program 52 stored in the memory 51 and executable on the processor 50. When the processor 50 executes the computer program 52, it implements the steps in the various reactive force field optimization method embodiments described above, for example... Figure 1 Steps S101 to S104 are shown. Alternatively, when the processor 50 executes the computer program 52, it implements the functions of each module / unit in the above-described device embodiments, for example... Figure 4 The functions of modules 401 to 404 are shown.
[0114] For example, the computer program 52 may be divided into one or more modules / units, which are stored in the memory 51 and executed by the processor 50 to complete this application. The one or more modules / units may be a series of computer program instruction segments capable of performing a specific function, which describe the execution process of the computer program 52 in the terminal device 5.
[0115] The terminal device 5 can be a desktop computer, laptop, handheld computer, or other computing device. Those skilled in the art will understand that... Figure 5 This is merely an example of terminal device 5 and does not constitute a limitation on terminal device 5. It may include more or fewer components than shown, or combine certain components, or different components. For example, terminal device 5 may also include input / output devices, network access devices, buses, etc.
[0116] The processor 50 can be a Central Processing Unit (CPU), or other general-purpose processors, digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor can be a microprocessor or any conventional processor.
[0117] The memory 51 can be an internal storage unit of the terminal device 5, such as a hard disk or memory of the terminal device 5. The memory 51 can also be an external storage device of the terminal device 5, such as a plug-in hard disk, smart media card (SMC), secure digital card (SD), flash card, etc., equipped on the terminal device 5. Furthermore, the memory 51 can include both internal and external storage units of the terminal device 5. The memory 51 is used to store the computer program and other programs and data required by the terminal device 5. The memory 51 can also be used to temporarily store data that has been output or will be output.
[0118] Those skilled in the art will clearly understand that, for the sake of convenience and brevity, the above-described division of functional units and modules is merely an example. In practical applications, the above functions can be assigned to different functional units and modules as needed, that is, the internal structure of the device can be divided into different functional units or modules to complete all or part of the functions described above. The functional units and modules in the embodiments can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit. Furthermore, the specific names of the functional units and modules are only for easy differentiation and are not intended to limit the scope of protection of this application. The specific working process of the units and modules in the above system can be referred to the corresponding process in the foregoing method embodiments, and will not be repeated here.
[0119] In the above embodiments, the descriptions of each embodiment have different focuses. For parts that are not described in detail or recorded in a certain embodiment, please refer to the relevant descriptions of other embodiments.
[0120] Those skilled in the art will recognize that the units and algorithm steps of the various examples described in conjunction with the embodiments disclosed herein can be implemented in electronic hardware, or a combination of computer software and electronic hardware. Whether these functions are implemented in hardware or software depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of this application.
[0121] In the embodiments provided in this application, it should be understood that the disclosed devices / terminal equipment and methods can be implemented in other ways. For example, the device / terminal equipment embodiments described above are merely illustrative. For instance, the division of modules or units is only a logical functional division, and in actual implementation, there may be other division methods. For example, multiple units or components may be combined or integrated into another system, or some features may be ignored or not executed. Furthermore, the displayed or discussed mutual coupling or direct coupling or communication connection may be through some interfaces; the indirect coupling or communication connection between devices or units may be electrical, mechanical, or other forms.
[0122] The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of this embodiment according to actual needs.
[0123] Furthermore, the functional units in the various embodiments of this application can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit.
[0124] If the integrated module / unit is implemented as a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, all or part of the processes in the methods of the above embodiments can also be implemented by a computer program instructing related hardware. The computer program can be stored in a computer-readable storage medium, and when executed by a processor, it can implement the steps of the various method embodiments described above. The computer program includes computer program code, which can be in the form of source code, object code, executable files, or certain intermediate forms. The computer-readable storage medium can include: any entity or device capable of carrying the computer program code, a recording medium, a USB flash drive, a portable hard drive, a magnetic disk, an optical disk, a computer memory, a read-only memory (ROM), a random access memory (RAM), an electrical carrier signal, a telecommunication signal, and a software distribution medium, etc. It should be noted that the content included in the computer-readable storage medium can be appropriately added or removed according to the requirements of legislation and patent practice in the jurisdiction. For example, in some jurisdictions, according to legislation and patent practice, the computer-readable storage medium does not include electrical carrier signals and telecommunication signals.
[0125] The above-described embodiments are only used to illustrate the technical solutions of this application, and are not intended to limit them. Although this application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some of the technical features. Such modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the spirit and scope of the technical solutions of the embodiments of this application, and should all be included within the protection scope of this application.
Claims
1. A method for optimizing a reactive force field, characterized in that, include: Acquire atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters; wherein, the first reaction force field parameters are numerically fixed reaction force field parameters, and the second reaction force field parameters are numerically optimized reaction force field parameters; Molecular dynamics calculations are performed on the atomic and molecular configuration information and the first reaction force field parameters to obtain intermediate physical property parameters; The physical property parameters are calculated and output based on the intermediate values of the physical property parameters and the second reactive force field parameters; The second reactive force field parameters are optimized based on the output results of the physical property parameters to obtain the optimized second reactive force field parameters.
2. The reaction force field optimization method according to claim 1, characterized in that, The calculation of the physical property parameter output result based on the intermediate quantity of the physical property parameter and the second reactive force field parameter includes: Molecular dynamics calculations are performed on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters.
3. The reaction force field optimization method according to claim 2, characterized in that, The process of performing molecular dynamics calculations on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters includes: Molecular dynamics calculations were performed on the intermediate values of the physical property parameters and the second reaction force field parameters under the ACKS2 reaction force field to obtain the output results of the physical property parameters.
4. The reaction force field optimization method according to claim 2, characterized in that, The process of performing molecular dynamics calculations on the intermediate physical property parameters and the second reaction force field parameters to obtain the output results of the physical property parameters includes: Molecular dynamics calculations were performed on the intermediate values of the physical property parameters and the second reaction force field parameters under the ReaxFF reaction force field to obtain the output results of the physical property parameters.
5. The reaction force field optimization method according to any one of claims 1 to 4, characterized in that, The step of optimizing the second reactive force field parameters based on the output results of the physical property parameters to obtain optimized second reactive force field parameters includes: Obtain the expected results of the physical property parameters corresponding to the atomic and molecular configuration information; The error in the result is calculated based on the output result of the physical property parameter and the expected result of the physical property parameter. The second reactive force field parameters are optimized based on the error of the result to obtain the optimized second reactive force field parameters.
6. The reaction force field optimization method according to any one of claims 1 to 4, characterized in that, The first reactive force field parameter includes at least one of the following: a first general parameter, a first single-atom parameter, first interatomic bonding information, and first interatomic non-bonding information; The second reaction force field parameter includes at least one of the following: a second general parameter, a second single-atom parameter, second interatomic bonding information, second interatomic nonbonding information, a three-body line angle parameter, a four-body dihedral angle parameter, and a three-body hydrogen bond parameter.
7. The reaction force field optimization method according to any one of claims 1 to 4, characterized in that, The physical properties include at least one of the following: energy, force, and effective atomic charge.
8. A reactive force field optimization device, characterized in that, include: The parameter acquisition module is used to acquire atomic and molecular configuration information, first reaction force field parameters, and second reaction force field parameters; wherein, the first reaction force field parameters are reaction force field parameters with fixed values, and the second reaction force field parameters are reaction force field parameters whose values are to be optimized; The first calculation module is used to perform molecular dynamics calculations on atomic and molecular configuration information and first reaction force field parameters to obtain intermediate quantities of physical property parameters. The second calculation module is used to calculate the physical property parameter output results based on the intermediate quantities of the physical property parameters and the second reaction force field parameters. The parameter optimization module is used to optimize the second reaction force field parameters based on the output results of the physical property parameters, so as to obtain the optimized second reaction force field parameters.
9. A computer-readable storage medium storing a computer program, characterized in that, When the computer program is executed by the processor, it implements the steps of the reactive force field optimization method as described in any one of claims 1 to 7.
10. A terminal device, comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that, When the processor executes the computer program, it implements the steps of the reactive force field optimization method as described in any one of claims 1 to 7.