MedeA VOTCA - Forcefields Beyond Atomistic Simulations

At-a-Glance

The MedeA®[1] VOTCA interface provides access to the Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) [2] from MedeA. VOTCA is a coarse-grained modeling package, which focuses, among other things, on the development of systematic coarse-graining techniques. The interface makes it possible to use the coarse-graining toolkit (VOTCA-CSG) to create coarse-grained forcefields from atomistic molecular dynamics simulations by using iterative Boltzmann inversion or force matching.

Key Benefits

  • Derive mesoscale forcefields from atomistic simulations with precision
  • Develop custom forcefields tailored to your specific materials and systems
  • Execute large-scale simulations in MedeA LAMMPS across time and length scales beyond atomic-level modeling

Move seamlessly from atomistic to mesoscale simulations

The Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA) has gained widespread adoption across computational chemistry, molecular simulation, and multiscale modeling communities. This toolkit emphasizes coarse-graining methodologies and property prediction spanning multiple length scales, particularly in soft matter research, organic semiconductor development, and various materials design projects.

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Interactions in a mesoscale forcefield

Key Features

  • Specialized for Coarse-Graining

    • Provides systematic methodologies for deriving coarse-grained models from atomistic simulations
    • Implements multiple coarse-graining algorithms (e. g., Iterative Boltzmann Inversion, Force Matching)
    • Facilitates transferability and accuracy of coarse-grained forcefields

  • Multiscale Modeling

    • Bridges atomistic and mesoscopic scales within a unified framework
    • Allows fluid transitions between detailed molecular models and coarse-grained representations

  • Integrated Workflows

    • Automates the workflow from atomistic simulations to coarse-grained parameterization and validation
    • Offers comprehensive tools for analyzing structural, thermodynamic and dynamic properties
    • Interfaces seamlessly with MedeA LAMMPS

  • Community and Documentation

    • Actively developed by an international research community
    • Well-documented with tutorials, examples, and validation cases
    • Extensively cited and established within computational chemistry and soft matter fields

  • Performance and Parallelization

    • Optimized for high-performance computing environments
    • Scales efficiently with large systems and long simulations

In short: VOTCA’s biggest strengths are its flexibility, extensibility and specialized focus on systematic coarse-graining combined with multiscale modeling. It provides an efficient, validated framework to reduce complexity while preserving essential physics in simulations.

Required Modules

  • MedeA Environment

Find Out More

To expand your knowledge of VOTCA, consider these foundational papers:

  • V. Rühle, C. Junghans, A. Lukyanov, K. Kremer and D. Andrienko: Versatile Object-oriented Toolkit for Coarse-graining Applications, J. Chem. Theor. Comp. 2009, 5(12), 3211-3223
  • V. Rühle and C. Junghans: Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane, Macromolecular Theory and Simulations 2011, 20(7), 472–477
  • S. Y. Mashayak, M. N. Jochum, K. Koschke, N. R. Aluru, V. Rühle and C. Junghans, Relative entropy and optimization-driven coarse-graining methods in VOTCA, Plos One 2015, 10(7), e131754
  • C. Scherer and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys. 2018, 20(34), 22387–22394
[1]MedeA and Materials Design are registered trademarks of Materials Design, Inc.
[2]http://www.votca.org/
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