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Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

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Related Experiment Video

Updated: May 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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

Andrej Antalík¹, Andrea Levy¹, Sophia K Johnson¹

¹Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

Journal of Chemical Information and Modeling

|May 6, 2025

Summary

The MiMiC framework now supports CP2K for multi-resolution chemical process modeling. Refactoring enhances modularity and flexibility without impacting simulation performance.

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Last Updated: May 9, 2025

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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

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.