Calculation task management analysis system generated through molecular force field parameter and operation method of system

Abstract

The invention belongs to the technical field of the molecular force field and particularly relates to a calculation task management analysis system generated through a molecular force field parameterand an operation method of the system. The system comprises a calculation result analysis module and a calculation task management module, the calculation result analysis module is connected with thecalculation task management module, and the calculation task management module is connected with a force field establishment calculation server through a cloud calculation interface. The operation method comprises the steps that 1, the molecular force field is selected for establishing a calculation template; 2, a calculation task submission platform is selected, and calculation is submitted; 3, acalculation result is retrieved; 4, the calculation result is analyzed. According to the system, force field establishment system users including most researchers do not have powerful open interfacedevelopment capacity commonly, a convenient cloud calculation calling interface is provided, and the speed of force field establishment is increased; the system is in full view and is visual; an interaction-type analysis mode for the calculation result of the force field establishment is provided, convenience is provided for quick positioning of a calculation exception, and automated processing and analysis of tasks can be supported.

Description

technical field [0001] The invention belongs to the technical field of molecular force field, and in particular relates to a calculation task management and analysis system for generating molecular force field parameters and an operation method thereof. Background technique [0002] In the traditional molecular force field construction method, computer programs (ie, parameterization systems) are usually used to realize the submission and management of automatic calculation tasks and the analysis of calculation results, so as to complete the automatic construction of molecular force fields. Usually the main modules included in this type of system are: automatic submission of calculation tasks, management of calculation tasks, static analysis of calculation results, and data management of force field parameters. In general, the traditional molecular force field construction system provides automatic submission, management and static analysis of construction calculation tasks, ...

AI Technical Summary

Problems solved by technology

[0003] With the development of industries such as pharmaceuticals, materials, and chemistry, more and more types of molecules are involved, and the traditional molecular force field is increasingly unable to meet the needs of research and development in terms of accuracy and coverage.

In addition, the calculation method based on the traditional force field construction method based on the local or server cluster calculation method is relatively slow, which can no longer meet the needs of general force field construction that can cover a larger chemical space.

[0004] The construction process of force field parameters is usually not linear, and the data structure often presents a graph-like data structure. The traditional task management and presentation methods of task computing are based on the list management of a certain attribute of the task, which cannot be intuitively corresponded to the actual The graph data structure of the force field parameterization results in low management efficiency; in addition, the calculation tasks in the construction process of the force field parameters often design a large amount of data analysis, and usually a task will design thousands of molecular conformations. Static analysis methods cannot well support the analysis of large batches of molecular conformations, and at the same time limit the expansion capabilities of automated construction

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