Development of reverse mapping system bridging dissipative particle dynamics and fragment molecular orbital calculation

Abstract

Abstract We have developed a reverse mapping system to convert mesoscale structures generated by dissipative particle dynamics (DPD) simulations into nanoscale structures. This system is called DSRMS (DPD-based structure reverse mapping system) and is controlled by Python3 scripts using OCTA’s COGNAC program for DPD and molecular dynamics. The restored structures can be subjected to fragment molecular orbital calculations using the ABINIT-MP program for detailed nanoscale interaction analysis. Polyelectrolyte and lipid membranes have been used as illustrative example.