Grid-Based Implementation on FLSMs
In our previous work, we proposed a general macromolecular automatic fragmentation method.70 In the present study, we implemented the complete processes of FLSMs in GridMol. Figure 1 shows the process of user selection of a specific method, calculation parameters, and the appropriate QM procedure, with the remaining jobs finished by GridMol and remote HPCs through implementing two specific methods (MFCC and FMO). The flowchart in Figure 2 shows the steps involved in the process.