Grid-based Molecule Visualization
We implemented the interactive visualization process OPT and IRC calculation of the Gaussian method in GridMol based on our previous work.71 In the grid environment, users with a license for Gaussian can submit jobs to HPCs (the grid administrator can provide usage support). When a Gaussian OPT or IRC job is submitted to the grid environment, grid-based visualization allows users to view the calculation process (Figure 5). The contents of the output file are extracted through the ‘grid module’, which uses RESTful APIs to obtain data from remote HPCs. The ‘data processing module’ is used to analyze the data and provide the processed data to the ‘GridMol graphical interface’ for visualization. The ‘Grid module’ uses a Model-View-Control model, the advantage of which is its separation of the user interface from the data, and a controller responsible for controlling the model and the view. To reduce client load and strengthen the support for cross-platform and distributed computing, we adopted remote method invocation technology to communicate between client and server.72