A GROMACS cloud computing process control method includes the following steps. Step (1): acquire crystal structures having energy ranked at the top by cluster ranking, and then obtain a GROMACS structural file. Step (2): acquire optimal force field parameters, and then automatically convert the optical force field parameters into a GROMACS force field parameter file. Step (3): import the yoda library function to automatically generate a corresponding GROMACS simulation parameter file according to simulation types in different stages. Step (4): import a mixc library function to submit GROMACS computation and analysis tasks to a task scheduling platform called Majorana. Step (5): add a corresponding monitor task for the same batch of tasks for each structure, and acquire the execution status of the tasks in real time. Step (6): acquire corresponding analysis results from ArangoDB after all the tasks are executed, and directly plot corresponding curves in Jupyter.