Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations.

Area of Science:

• Computational chemistry
• Molecular dynamics simulations
• Multiscale modeling

Background:

• Molecular dynamics (MD) simulations are crucial for understanding molecular behavior.
• Simulating large systems at atomistic resolution is computationally expensive.
• Mixed-resolution approaches offer a balance between accuracy and efficiency.

Purpose of the Study:

• To develop a novel Hamiltonian and simulation protocol for mixed-resolution molecular dynamics.
• To enable dynamic changes in atomic resolution during a simulation.
• To improve the efficiency of large-scale molecular simulations.

Main Methods:

• Derivation of a mixed-resolution Hamiltonian.
• Implementation of a microcanonical simulation protocol.
• Application of a hybrid force field: low-resolution for distant parts, atomistic for the active site.

Main Results:

• Successful derivation of the Hamiltonian and simulation protocol.
• Demonstration of energy, linear, and angular momentum conservation.
• Validation of the method for mixed-resolution systems.

Conclusions:

• The developed method enables efficient and accurate molecular dynamics simulations of mixed-resolution systems.
• The protocol conserves key physical quantities, ensuring simulation integrity.
• The approach is versatile and applicable to various simulation ensembles.