Molecular force field quality control system and control method thereof

Abstract

The invention provides a molecular force field quality control system and a control method thereof, wherein the system comprises a data obtaining module, an energy analysis module, a structure analysis module and a data statistics module; the data obtaining module reads quantum mechanics optimization data for benchmarking and molecular mechanics optimization data of a to-be-measured force field, and arranges the data into a data table containing a specified column and a molecular coordinate file; the energy analysis module is used for calculating evaluation indexes related to molecular conformational energy and potential energy surfaces of an index set, calculating an energy analysis index according to two test method parameters, and generating an original data table; the structure analysis module is used for calculating evaluation indexes related to a molecular structure of the index set, calculating a structure analysis index, and generating an original data table; and the data statistics module is used for calculating statistical indexes, printing statistical data and drawing a statistical chart. Force field parameter items are brought into the quality control process, a force field developer can accurately identify the parameter items with poor performance in the test set, and parameter optimization is carried out in a targeted mode.

Description

technical field [0001] The invention belongs to the field of molecular mechanics, and specifically relates to a molecular force field quality control system and its control method. As a method for testing the performance of intramolecular parameters in the force field, it is suitable for evaluating parameters in the molecular force field and for poor performance. parameters for fitting correction. Background technique [0002] Due to its low computational cost and high computational accuracy, molecular mechanics has been widely used in various fields such as drug design and material science. Molecular mechanics uses specific functions to calculate molecular properties (such as structure and energy), and the function form and parameters in the function are called molecular force fields. The commonly used force field energy can be decomposed into two parts: bonding (intra-molecular) and non-bonding (inter-molecular). The bonding part describes the vibration and rotation of ch...

AI Technical Summary

Problems solved by technology

[0004] In the current literature reports on open source or commercial force fields, the evaluation indicators used are not uniform, the indicators are not clearly defined, the test sets vary greatly, the calculation process is usually coupled with the data analysis process, and there is a large amount of data that is not disclosed, and there is a lack of comprehensive evaluation methods. and index system

In specialized usage scenarios, researchers and commercial users generally do not have the conditions to conduct quantitative method verification on the selected force field and obtain data support

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