Versatile Object-Oriented Toolkit for Coarse-Graining Applications
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Updated: Mar 29, 2026

A Robust Method for the Large-Scale Production of Spheroids for High-Content Screening and Analysis Applications
Published on: December 28, 2021
Victor Rühle1, Christoph Junghans1, Alexander Lukyanov1
1Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
Abstract:
Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and that allows their direct comparison. We present a versatile object-oriented toolkit for coarse-graining applications (VOTCA) that implements these techniques and that provides a flexible modular platform for the further development of coarse-graining techniques. All methods are illustrated and compared by coarse-graining the SPC/E water model, liquid methanol, liquid propane, and a single molecule of hexane.
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