Molecular dynamics non-covalent bond calculation method and device based on HOST and FPGA cooperation

The invention provides a molecular dynamics non-covalent bond calculation method and device based on HOST and FPGA cooperation. The method comprises the following steps that an HOST end constructs a simulation box based on a molecular structure, and the simulation box is divided into a plurality of sub-grids of the same size through a grid division method; the HOST transmits the data information of the particles in each region to the FPGA, and the FPGA performs non-covalent bond calculation based on the data information of each particle and transmits a calculation result to the HOST for integration to complete non-covalent bond calculation. According to the scheme, the HOST and the FPGA are used for cooperatively calculating the non-covalent bond acting force of the particles, so that the calculation efficiency is improved. 本申请提出了一种基于HOST和FPGA协同的分子动力学非共价键计算方法及装置，包括以下步骤：HOST端基于分子结构构建模拟盒子并采用网格划分的方法将所述模拟盒子划分为多个相同大小的子格子；HOST将每一区域中的粒子数据信息传输给FPGA，FPGA基于每一粒子的数据信息进行非共价键的计算，并将计算结果传输给HOST进行整合完成非共价键的计算。本方案通过将HOST与FPGA进行