Quick testing method for crystal structure collision

Abstract

The invention belongs to the field of quantum chemistry, and particularly to a quick testing method for crystal structure collision. By means of a periodic property of the crystal structure and certain mathematical derivation, molecule collision caused by periodicity can be detected through minimal-extent cell expansion. Because of periodicity of the crystal structure, one crystal cell comprises all information which does not cross a crystal cell boundary. For the information which crosses the crystal cell boundary, only considering of a neighborhood in the acting range of the information is required. Therefore all collisions can be detected through reducing the cell expansion range to the neighborhood of a highest collision distance. Finally an improved Euclidean distance calculating method is used for accelerating collision detecting calculation. The invention provides a quick and accurate calculating method for determining whether the crystal structure is reasonable at an aspect ofspatial position according to experience, thereby improving calculation accuracy and efficiency.

Description

technical field [0001] The invention belongs to the field of quantum chemistry, and in particular relates to a fast detection method for crystal structure collisions. Background technique [0002] The structure of molecules plays a decisive role in chemistry (such as organic chemical reactions, conformational polymorphisms) and biology (such as the active conformation of drug molecules, enzyme-catalyzed reactions). The structure of an organic molecule is not a rigid body, but has conformational degrees of freedom such as rotation, stretching, and bending. When molecules form a crystal, the molecules are operated by rotation, inversion, reflection, etc. to produce a unit cell with specific symmetry that contains multiple molecules. This unit cell is then translated along the three lattice base vectors to form the entire crystal. [0003] When predicting and optimizing the structure of a molecular crystal, its symmetry is usually fixed, and the molecular conformation and lat...

AI Technical Summary

Problems solved by technology

Although this can be detected by increasing the number of expansion cells or double-looping through the expansion cell pairs, since this is a posteriori conclusion, it cannot be predicted before calculation

To improve this accuracy would result in an order of magnitude more computation for all detection operations

[0007] Distance calculation: The simple method of using the square difference of two points to open the root sign will cause many calculations to be repeated

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