Python-based ReaxFF force field calculation result data processing method

Abstract

The invention relates to a Python-based ReaxFF force field calculation result data processing method and belongs to the technical field of chemical molecular reaction kinetics. The method comprises steps of step 1, reading and integrating data of a molecular type information specis file; step 2, performing molecular classification of the integrated molecular information output.txt file; and 3, calculating the molecular weight of each product to obtain the molecular mass percentage of each product. The processing method is advantaged in that various data file types generated by simulation can be efficiently and conveniently read, and the time and steps consumed by the data file in format transfer are reduced; the method can conclude molecular types of diversified simulation products, can obtain change of various products along with the time, and provides convenience for the reaction molecular dynamics simulation to explore the pyrolysis combustion micromechanisms under various working conditions and clarify the change rule of products.

Description

technical field [0001] The invention belongs to the technical field of chemical molecular reaction dynamics, and in particular relates to a method for data processing of ReaxFF force field calculation results based on Python. Background technique [0002] Molecular simulation is the use of computers to simulate the structure and behavior of molecules with molecular models, so as to obtain various physical and chemical properties of molecular systems. Reaction molecular dynamics simulation is a combination of reaction force field and molecular dynamics. A new method that combines GPU parallelism with cheminformatics-based analysis of chemical reactions can enable efficient simulations on a desktop with a scale of ~10,000 atoms. It has It has relatively high prediction accuracy and can describe the advantages of the chemical reaction method relatively simply. Lammps (Large-scale Atomic / Molecular Massively Parallel Simulator) mainly uses some computational simulation work rela...

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Problems solved by technology

[0005] However, statistical analysis of complex systems containing tens of thousands of atoms is more difficult. The amount of data in complex systems is huge and complicated, and the types of data files are diverse. Using manual screening of data is not only time-consuming, but also has a low accuracy rate.

In addition, the method of organizing the result files through statistics, then using Excel or Origin to perform function calculations, and then drawing graphics is not only cumbersome but also inefficient

For the data files generated by the simulation results, there is no mature analysis method for processing

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