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.