OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations.

Area of Science:

• Computational Chemistry
• Molecular Dynamics Simulations
• Multiscale Modeling

Background:

• MiMiC is a flexible framework for multiscale simulations using client programs for subsystems.
• Existing methods require specific interfaces for each client program.

Purpose of the Study:

• To present and evaluate a new interface between MiMiC and OpenMM for molecular mechanics (MM) client program.
• To demonstrate the efficiency of this interface for Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics (MD) simulations.

Main Methods:

• Developed a new interface for OpenMM to function as an MM client within the MiMiC framework.
• Conducted QM/MM MD simulations utilizing the OpenMM-MiMiC interface.
• Leveraged OpenMM's high performance, particularly on Graphics Processing Units (GPUs).

Main Results:

• The OpenMM-MiMiC interface demonstrates high efficiency for QM/MM MD simulations.
• OpenMM's flexibility and extensibility facilitate the development of novel multiscale methods.
• The open-ended design of MiMiC ensures compatibility with new QM client programs and multiscale methods.

Conclusions:

• The OpenMM-MiMiC interface significantly enhances the capabilities of the MiMiC framework for multiscale simulations.
• This development opens new research avenues in QM/MM simulations and beyond electrostatic embedding methods.
• The integration promotes the development of advanced computational chemistry tools.