Shenzhen Jingtai Technology Co., Ltd.

Chunwang Peng

Jian Ma

Yang Liu

Shuhao Wen

Lipeng Lai

Guangxu Sun

Mingjun Yang

Hui Xiao

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.

GROMACS cloud computing process control method

Growing community of inventors

Guangdong, China

Chunwang Peng