Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Chemical Process Simulation

Background:

• Large-scale chemical processes often require multi-resolution modeling.
• Integrating diverse computational chemistry software presents challenges.
• The MiMiC framework facilitates multi-program molecular dynamics simulations.

Purpose of the Study:

• To integrate the CP2K computational chemistry program into the MiMiC framework.
• To refactor the MiMiC framework for enhanced modularity and flexibility.
• To evaluate the performance impact of framework modifications and new integrations.

Main Methods:

• Development of a new client program for CP2K within the MiMiC ecosystem.
• Major refactoring of the MiMiC framework adhering to a modular design philosophy.
• Performance analysis through timing studies of MiMiC and integrated programs.
• Demonstration of QM/MM MD simulations using the enhanced framework.

Main Results:

• Successful integration of CP2K as a client program in MiMiC.
• Significant improvement in MiMiC's modularity and flexibility.
• Verification that refactoring and CP2K integration introduce no significant computational overhead.
• Seamless execution of QM/MM MD simulations combining CP2K and OpenMM.

Conclusions:

• The refactored MiMiC framework offers enhanced flexibility for multi-resolution chemical process modeling.
• The integration of CP2K expands the capabilities of MiMiC for computational chemistry simulations.
• MiMiC's modular design minimizes implementation effort for new software integrations.
• The framework maintains simulation efficiency while enabling complex multi-program workflows.