Molecular dynamics boundary condition rapid applying method based on geometric boundary operation
A technology of molecular dynamics and boundary conditions, applied in computational theoretical chemistry, informatics, instruments, etc., can solve problems such as heavy boundary conditions
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[0038] see figure 1 , the present invention provides a method for quickly applying molecular dynamics boundary conditions based on geometric boundary operations. For the molecular dynamics simulation model, the method first quickly finds boundary particles through geometric boundary operations, and obtains the position of each boundary particle in the boundary domain information; secondly, assign a reasonable velocity and force to each boundary particle, so that the macroscopic physical quantity of the boundary particle is consistent with the microscopic state, thereby obtaining a complete molecular dynamics boundary condition.
[0039] Specifically, the method for quickly applying molecular dynamics boundary conditions of the present invention includes three processes, which are specifically described as follows:
[0040] 1. Obtain boundary particles according to a given geometric boundary
[0041] This step is the most basic step when applying boundary conditions. It is mai...
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