:orphan:

.. status publishable
.. product VOTCA
.. sectionauthor Jörg
.. SME Jörg
.. PR Marianna
.. TW Kathy
.. date 2025

.. _VotcaDTS:

|medea| |VOTCA| -  Forcefields Beyond Atomistic Simulations
------------------------------------------------------------

.. admonition:: **At-a-Glance**

   The |medea|\ :sup:`®`\ [#TM]_ |VOTCA| interface provides access to the
   Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) [#votca]_ 
   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.

.. figure:: /Datasheets/images/VOTCA.png
   :align: center

   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| |menvironment| 
* |medea| |VOTCA|

  
Related Modules
^^^^^^^^^^^^^^^
* |medea| |mesoscalebuilder|
* |medea| |mlammps| |mstdenv|

  

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.. raw:: latex

   \newpage

Find Out More
^^^^^^^^^^^^^

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

* The Versatile Object-Oriented Toolkit for Coarse-Graining
  Applications [#Ruhle2009]_

* Hybrid coarse-graining approaches combining force matching and
  Boltzmann inversion, applied to liquid hexane [#Ruhle2011]_

* Relative entropy and optimization-driven coarse-graining methods
  in VOTCA [#Mashayak2015]_

* Understanding three-body contributions to coarse-grained force
  fields [#Scherer2018]_

.. [#TM] |regTMinfo|

.. [#votca] http://www.votca.org/

.. [#Ruhle2009] V. Rühle *et al.*,
   *J. Chem. Theory Comput.* **5**, 3211 (2009)
   (`DOI <https://doi.org/10.1021/ct900369w>`__)

.. [#Ruhle2011] V. Rühle *et al.*,
   *Macromol. Theory Simul.* **20**, 472 (2011)
   (`DOI <https://doi.org/10.1002/mats.201100011>`__)

.. [#Mashayak2015] S. Y. Mashayak *et al.*,
   *PLoS ONE* **10**, e0131754 (2015)
   (`DOI <https://doi.org/10.1371/journal.pone.0131754>`__)

.. [#Scherer2018] C. Scherer *et al.*,
   *Phys. Chem. Chem. Phys.* **20**, 22387 (2018)
   (`DOI <https://doi.org/10.1039/c8cp00746b>`__)

.. only:: html

   :download: :download:`pdf </Datasheets/Datasheet-VOTCA.pdf>`